[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-propylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 378118
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CCC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C18H28N2O2/c1-4-5-14-6-8-15(9-7-14)18(22)20-11-16(10-19(2)3)17(12-20)13-21/h6-9,16-17,21H,4-5,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RDJRIMDONIMQGM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-propylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-propylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(4-propylbenzoyl)-3-pyrrolidinyl]methanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.92
• LOG S: -2.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.5654002
• LogD (pH = 7.4): -0.08266116
• Log P: 1.7280428
• 摩尔折射率: 91.0438 cm^3
• 极化性: 34.755863 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1