(1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C17H26N2O4S
PTK: 354.464
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
354.464
Monoisotopic mass
354.16132802
InChI
InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChI Key
InChIKey=QTGNVZPFJQOWFL-XJKSGUPXSA-N
IUPAC Name
(1R,2R)-N-(2-aminoethyl)-2-{[(4-methoxybenzene)sulfonyl]methyl}cyclohexane-1-carboxamide
Traditional IUPAC Name
(1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide
SMILES
[H][C@@]1(CS(=O)(=O)C2=CC=C(OC)C=C2)CCCC[C@@]1([H])C(=O)NCCN
Độ hòa tan
3.15e-01 g/l
logP
0.76
logS
-3
pKa (strongest acidic)
14.96
pKa (Strongest Basic)
8.76
PSA
98.49 Å2
Refractivity
93.1 m3·mol-1
Polarizability
38.31 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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