3-({1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 429440
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H26N2O3/c20-18(23)16-3-1-2-13(11-16)10-14-8-9-21(12-14)19(24)15-4-6-17(22)7-5-15/h1-3,11,14-15,17,22H,4-10,12H2,(H2,20,23)/t14?,15-,17+
• InChIKey: QMZFJSIAPHGVDC-YHKVIRHGSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(cis-4-hydroxycyclohexyl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.3436288
• LogD (pH = 7.4): 1.3436307
• Log P: 1.3436307
• 摩尔折射率: 92.918 cm^3
• 极化性: 35.634552 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.491277
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3