N'1-[(1-ethylpyrrolidin-2-yl)methyl]-N'1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 859676
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: C1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)(CC1)C(=O)N
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1(CC1)C(=O)N)CC1CCCN1CC
• InChI: InChI=1S/C21H38N4O3/c1-3-24-10-4-5-18(24)16-25(20(27)21(8-9-21)19(22)26)15-17-6-11-23(12-7-17)13-14-28-2/h17-18H,3-16H2,1-2H3,(H2,22,26)
• InChIKey: NIEWIDFHHITUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(1-ethylpyrrolidin-2-yl)methyl]-N'1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(1-ethylpyrrolidin-2-yl)methyl]-N'1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(1-ethyl-2-pyrrolidinyl)methyl]-N~1~-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.26474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6824136
• LogD (pH = 7.4): -2.3006258
• Log P: 0.4190727
• 摩尔折射率: 110.9904 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: 0.37
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 8