N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 653943
• 分子式: C21H34N4
• 平均质量: 342.52146
• 单一同位素质量: 342.27834711
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1nc(CCNC2CCC3(CC2)CCNCC3)nc2c1CCCC2
• InChI: InChI=1S/C21H34N4/c1-16-18-4-2-3-5-19(18)25-20(24-16)8-13-23-17-6-9-21(10-7-17)11-14-22-15-12-21/h17,22-23H,2-15H2,1H3
• InChIKey: UXVYRCWHIJLGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.768245
• LogD (pH = 7.4): -2.401721
• Log P: 2.9241621
• 摩尔折射率: 103.0984 cm^3
• 极化性: 40.415756 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.63
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4