N-cycloheptyl-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide

• ChemBase编号: 721418
• 分子式: C17H33N3O
• 平均质量: 295.46342
• 单一同位素质量: 295.26236269
• SMILES: C(=O)(CCN(C1CN(CC1)C)C)N(C1CCCCCC1)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N(C1CCCCCC1)C)C
• InChI: InChI=1S/C17H33N3O/c1-18-12-10-16(14-18)19(2)13-11-17(21)20(3)15-8-6-4-5-7-9-15/h15-16H,4-14H2,1-3H3
• InChIKey: YQNCXYQPJOXBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• IUPAC传统名: N-cycloheptyl-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• 别名: N~1~-cycloheptyl-N~1~,N~3~-dimethyl-N~3~-(1-methylpyrrolidin-3-yl)-beta-alaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9645985
• LogD (pH = 7.4): -0.514717
• Log P: 1.7562606
• 摩尔折射率: 88.5886 cm^3
• 极化性: 34.849754 Å^3
• 极化表面积: 26.79 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: 1.94
• LOG S: -3.01
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5