(3R,4R)-N-cyclohexyl-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 660601
• 分子式: C17H33N3O3
• 平均质量: 327.46222
• 单一同位素质量: 327.25219193
• SMILES: N1(C(=O)NC2CCCCC2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C17H33N3O3/c1-19(8-9-23-2)10-14-11-20(12-15(14)13-21)17(22)18-16-6-4-3-5-7-16/h14-16,21H,3-13H2,1-2H3,(H,18,22)/t14-,15-/m1/s1
• InChIKey: DDKRBKLUZOHXBF-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0544784
• LogD (pH = 7.4): -1.4329433
• Log P: 0.113735236
• 摩尔折射率: 91.7612 cm^3
• 极化性: 35.778126 Å^3
• 极化表面积: 65.04 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: -0.01
• LOG S: -2.89
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7