2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid
Thuốc Gốc
Small Molecule
CTHH: C22H19NO4S
PTK: 393.456
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
393.456
Monoisotopic mass
393.103478791
InChI
InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
InChI Key
InChIKey=BNVMUDXGABBWGP-OAQYLSRUSA-N
IUPAC Name
(3R)-2-[(4-phenylbenzene)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Traditional IUPAC Name
(3R)-2-(4-phenylbenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILES
[H][C@@]1(CC2=C(CN1S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C=CC=C2)C(O)=O
Độ hòa tan
2.14e-03 g/l
logP
4.13
logS
-5.3
pKa (strongest acidic)
3.35
PSA
74.68 Å2
Refractivity
106.9 m3·mol-1
Polarizability
41.19 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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