N-methyl-N-(1-methylpyrrolidin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 529650
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: C(=O)(c1cc2c(nc1)CCCC2)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cnc2c(c1)CCCC2)C
• InChI: InChI=1S/C16H23N3O/c1-18-8-7-14(11-18)19(2)16(20)13-9-12-5-3-4-6-15(12)17-10-13/h9-10,14H,3-8,11H2,1-2H3
• InChIKey: DQYKRWGHOZSKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-methyl-N-(1-methylpyrrolidin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2491654
• LogD (pH = 7.4): 0.548769
• Log P: 1.3465824
• 摩尔折射率: 80.417 cm^3
• 极化性: 30.591057 Å^3
• 极化表面积: 36.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.19
• 极化表面积: 36.44 Å^2