N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 696872
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](O)CCCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H26N2O4S/c1-14-9-11-21(12-10-14)19(23)15-5-4-6-16(13-15)26(24,25)20-17-7-2-3-8-18(17)22/h4-6,9,13,17-18,20,22H,2-3,7-8,10-12H2,1H3/t17-,18-/m0/s1
• InChIKey: XJZJHFDEQHTERD-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonamide
• 别名: N-[(1S*,2S*)-2-hydroxycyclohexyl]-3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.862805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7130084
• LogD (pH = 7.4): 1.7117022
• Log P: 1.7130252
• 摩尔折射率: 101.7467 cm^3
• 极化性: 39.478855 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.19
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3