N-[2(S)-Cyclopentyl-1(R)-Hydroxy-3(R)Methyl]-5-[(2(S)-Tertiary-Butylamino-Carbonyl)-4-(N1-(2)-(N-Met
Thuốc Gốc
Small Molecule
CTHH: C37H55ClN8O5
PTK: 727.336
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C37H55ClN8O5
Phân tử khối
727.336
Monoisotopic mass
726.398394617
InChI
InChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31+/m1/s1
InChI Key
InChIKey=SQZXWXXIPWXBCL-OJZNMFIDSA-N
IUPAC Name
(2R)-1-[(2R,4S)-4-benzyl-2-hydroxy-4-{[(1S,2S,5R)-2-hydroxy-5-methylcyclopentyl]carbamoyl}butyl]-N-tert-butyl-4-{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}piperazine-2-carboxamide
Traditional IUPAC Name
(2R)-1-[(2R,4S)-4-benzyl-2-hydroxy-4-{[(1S,2S,5R)-2-hydroxy-5-methylcyclopentyl]carbamoyl}butyl]-N-tert-butyl-4-{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}piperazine-2-carboxamide
SMILES
C[C@@H]1CC[C@H](O)[C@H]1NC(=O)[C@H](C[C@@H](O)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)C(=O)C1=CN=C(N2CCN(C)CC2)C(Cl)=N1)CC1=CC=CC=C1
Độ hòa tan
1.04e-01 g/l
logP
2.16
logS
-3.8
pKa (strongest acidic)
13.93
pKa (Strongest Basic)
6.42
PSA
154.47 Å2
Refractivity
199.04 m3·mol-1
Polarizability
79.44 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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