3-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(2,4-dimethylphenyl)propanamide

• ChemBase编号: 342262
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C21H33N3O/c1-16-3-4-19(17(2)15-16)24-20(25)7-12-23-18-5-8-21(9-6-18)10-13-22-14-11-21/h3-4,15,18,22-23H,5-14H2,1-2H3,(H,24,25)
• InChIKey: OCEKXXZRDFILHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(2,4-dimethylphenyl)propanamide
• IUPAC传统名: 3-{3-azaspiro[5.5]undecan-9-ylamino}-N-(2,4-dimethylphenyl)propanamide
• 别名: N~3~-3-azaspiro[5.5]undec-9-yl-N~1~-(2,4-dimethylphenyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.673525
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.223367
• LogD (pH = 7.4): -2.0957575
• Log P: 3.2296548
• 摩尔折射率: 105.1052 cm^3
• 极化性: 40.608494 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: 3.35
• LOG S: -4.57
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 5