(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 842095
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C17H27N3O2/c1-19(2)10-15-11-20(12-16(15)13-21)17(22)18-9-8-14-6-4-3-5-7-14/h3-7,15-16,21H,8-13H2,1-2H3,(H,18,22)/t15-,16-/m1/s1
• InChIKey: UEAIXMUFMTXJOE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-N-(2-phenylethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.20613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9188588
• LogD (pH = 7.4): -1.4361047
• Log P: 0.37457454
• 摩尔折射率: 89.0711 cm^3
• 极化性: 34.34502 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.24
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6