3-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(2-methylphenyl)propanamide

• ChemBase编号: 863130
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N(C(=O)CCNC1CCC2(CC1)CCNCC2)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H31N3O/c1-16-4-2-3-5-18(16)23-19(24)8-13-22-17-6-9-20(10-7-17)11-14-21-15-12-20/h2-5,17,21-22H,6-15H2,1H3,(H,23,24)
• InChIKey: QTWGDEUBTMYTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-{3-azaspiro[5.5]undecan-9-ylamino}-N-(2-methylphenyl)propanamide
• 别名: 3-(3-azaspiro[5.5]undec-9-ylamino)-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.301092
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.7367885
• LogD (pH = 7.4): -2.6091778
• Log P: 2.7162333
• 摩尔折射率: 100.064 cm^3
• 极化性: 38.842884 Å^3
• 极化表面积: 53.16 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: 3
• Log P: 2.89
• LOG S: -4.07
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 5