3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzene-1-sulfonamide

• ChemBase编号: 648060
• 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]1CC[C@H](CC1)O)c1cc(C(=O)N2C(C=CC2)CC)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C19H26N2O4S/c1-2-16-6-4-12-21(16)19(23)14-5-3-7-18(13-14)26(24,25)20-15-8-10-17(22)11-9-15/h3-7,13,15-17,20,22H,2,8-12H2,1H3/t15-,16?,17-
• InChIKey: OCIGEWYJYUCYAS-XUWMOKQASA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzenesulfonamide
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-(trans-4-hydroxycyclohexyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.87029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8082688
• LogD (pH = 7.4): 1.8069848
• Log P: 1.8082852
• 摩尔折射率: 101.9605 cm^3
• 极化性: 39.478806 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.0
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4