[2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 462850
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(CC(CN(CC(CN2CCOCC2)(C)C)C)CC1)c1ccccc1
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H35N3O/c1-21(2,18-23-11-13-25-14-12-23)17-22(3)15-19-9-10-24(16-19)20-7-5-4-6-8-20/h4-8,19H,9-18H2,1-3H3
• InChIKey: NMGGYXGSWRDELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)methyl[(1-phenylpyrrolidin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1114717
• LogD (pH = 7.4): 0.23615865
• Log P: 2.9974635
• 摩尔折射率: 106.7742 cm^3
• 极化性: 41.40783 Å^3
• 极化表面积: 18.95 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.89
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7