Je-2147, Ag1776, Kni-764
Thuốc Gốc
Small Molecule
CAS: 186538-00-1
CTHH: C32H37N3O5S
PTK: 575.718
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
575.718
Monoisotopic mass
575.245391999
InChI
InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27+,28-/m1/s1
InChI Key
InChIKey=CUFQBQOBLVLKRF-FPNNDXFKSA-N
IUPAC Name
(4R)-3-[(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Traditional IUPAC Name
(4R)-3-[(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILES
CC1=CC=CC=C1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC(O)=C1C
Độ hòa tan
2.05e-03 g/l
logP
4.23
logS
-5.5
pKa (strongest acidic)
9.28
pKa (Strongest Basic)
-0.54
PSA
118.97 Å2
Refractivity
161.34 m3·mol-1
Polarizability
62.16 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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