methyl 4-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})carbamoyl}butanoate

• ChemBase编号: 409398
• 分子式: C22H41N3O4
• 平均质量: 411.57864
• 单一同位素质量: 411.30970681
• SMILES: N(C(=O)CCCC(=O)OC)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCCC(=O)OC)CC1CCCN1CC
• InChI: InChI=1S/C22H41N3O4/c1-4-24-12-6-7-20(24)18-25(21(26)8-5-9-22(27)29-3)17-19-10-13-23(14-11-19)15-16-28-2/h19-20H,4-18H2,1-3H3
• InChIKey: SDEYSFAGURQPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})carbamoyl}butanoate
• 别名: methyl 5-([(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amino)-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.065844
• LogD (pH = 7.4): -1.7185967
• Log P: 1.1138376
• 摩尔折射率: 115.8142 cm^3
• 极化性: 45.516937 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -0.84
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 10