3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C22H27NO3S
PTK: 385.52
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H27NO3S
Phân tử khối
385.52
Monoisotopic mass
385.171164425
InChI
InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17+
InChI Key
InChIKey=RZXQBIKGWSLVEK-WOVMCDHWSA-N
IUPAC Name
5-phenyl-3-[N-(propan-2-yl)[(1s,4s)-4-methylcyclohexane]amido]thiophene-2-carboxylic acid
Traditional IUPAC Name
3-{N-isopropyl[(1s,4s)-4-methylcyclohexane]amido}-5-phenylthiophene-2-carboxylic acid
SMILES
[H][C@]1(C)CC[C@]([H])(CC1)C(=O)N(C(C)C)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O
Độ hòa tan
1.21e-03 g/l
logP
5.46
logS
-5.5
pKa (strongest acidic)
3.56
pKa (Strongest Basic)
-2.1
PSA
57.61 Å2
Refractivity
108.02 m3·mol-1
Polarizability
42.62 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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