Analogue of Indinavir Drug
Thuốc Gốc
Small Molecule
CTHH: C39H50N4O6
PTK: 670.8375
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
670.8375
Monoisotopic mass
670.373035352
InChI
InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29-,31-,32-,33-,36-/m1/s1
InChI Key
InChIKey=MJIRDPUZGGHJMX-FUAXDPDKSA-N
IUPAC Name
(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide
Traditional IUPAC Name
(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide
SMILES
C[C@@H]([C@@H](C[C@@H](O)CN1CCN(CC2=CC=C3OCOC3=C2)C[C@@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)C1=CC=CC=C1
Độ hòa tan
2.33e-02 g/l
logP
3.94
logS
-4.5
pKa (strongest acidic)
13.21
pKa (Strongest Basic)
7.37
PSA
123.6 Å2
Refractivity
188.37 m3·mol-1
Polarizability
73.32 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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