N,2-dimethyl-2-(morpholin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 586419
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(C(N1CCOCC1)(C)C)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)C(N1CCOCC1)(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-20(2,23-11-13-25-14-12-23)19(24)21(3)15-17-9-10-22(16-17)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
• InChIKey: ZNZAIKYJRGFGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-2-(morpholin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: N,2-dimethyl-2-(morpholin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: N,2-dimethyl-2-(4-morpholinyl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1011856
• LogD (pH = 7.4): 2.0355914
• Log P: 2.0671072
• 摩尔折射率: 102.0378 cm^3
• 极化性: 39.220535 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.16
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5