(4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-P
Thuốc Gốc
Small Molecule
CTHH: C29H38N3O10P
PTK: 619.5999
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H38N3O10P
Phân tử khối
619.5999
Monoisotopic mass
619.229480963
InChI
InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23+/m0/s1
InChI Key
InChIKey=FXUGQWABROMTDA-GAJHUEQPSA-N
IUPAC Name
2-{4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxy}acetic acid
Traditional IUPAC Name
4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid
SMILES
C[C@H](NC(=O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)P(O)(O)=O)NC(C)=O)C1=CC=C(OCC2CCCCC2)C(=C1)C(N)=O
Độ hòa tan
1.45e-03 g/l
logP
0.57
logS
-5.6
pKa (strongest acidic)
1.6
pKa (Strongest Basic)
-1.2
PSA
214.58 Å2
Refractivity
155.33 m3·mol-1
Polarizability
62.57 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
10
H Bond Donor Count
6
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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