(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 371873
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)NCc2ccc(cc2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C17H27N3O2/c1-13-4-6-14(7-5-13)8-18-17(22)20-10-15(9-19(2)3)16(11-20)12-21/h4-7,15-16,21H,8-12H2,1-3H3,(H,18,22)/t15-,16-/m1/s1
• InChIKey: HECRCIQCSWHYQP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-N-(4-methylbenzyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.141216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6940985
• LogD (pH = 7.4): -1.2113445
• Log P: 0.5993347
• 摩尔折射率: 89.3573 cm^3
• 极化性: 34.265556 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.0
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5