[(3R,4R)-1-(4-chlorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 423042
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O2/c18-16-5-3-13(4-6-16)17(22)20-10-14(15(11-20)12-21)9-19-7-1-2-8-19/h3-6,14-15,21H,1-2,7-12H2/t14-,15-/m1/s1
• InChIKey: DBHMCQLVFGSMPB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chlorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chlorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-chlorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.02741
• LogD (pH = 7.4): -0.6803295
• Log P: 1.3353263
• 摩尔折射率: 89.1464 cm^3
• 极化性: 34.142857 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4