(3R,4R)-N-cyclopentyl-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 865554
• 分子式: C17H34N4O2
• 平均质量: 326.47746
• 单一同位素质量: 326.26817635
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H34N4O2/c1-19(2)8-9-20(3)10-14-11-21(12-15(14)13-22)17(23)18-16-6-4-5-7-16/h14-16,22H,4-13H2,1-3H3,(H,18,23)/t14-,15-/m1/s1
• InChIKey: UXSOVIDZYGGMFE-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.942547
• LogD (pH = 7.4): -2.326731
• Log P: -0.2652134
• 摩尔折射率: 94.1358 cm^3
• 极化性: 36.601357 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.0
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 7