N-(4-{[methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 458074
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(CC(CN(C(=O)COc2ccc(NC(=O)CC)cc2)C)CC1)CC(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(CC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-5-20(25)22-18-6-8-19(9-7-18)27-15-21(26)23(4)13-17-10-11-24(14-17)12-16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,22,25)
• InChIKey: XCVXEGXEQWBKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(4-{[methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(4-{2-[[(1-isobutylpyrrolidin-3-yl)methyl](methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.761208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2504747
• LogD (pH = 7.4): -0.2725394
• Log P: 2.2009118
• 摩尔折射率: 109.0248 cm^3
• 极化性: 41.829205 Å^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.95