N-[(4-{3,9-diazaspiro[5.5]undecane-3-carbonyl}phenyl)methyl]-2-methylpropanamide

• ChemBase编号: 671483
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC2(CC1)CCNCC2)c1ccc(CNC(=O)C(C)C)cc1
• Canonical SMILES: CC(C(=O)NCc1ccc(cc1)C(=O)N1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)19(25)23-15-17-3-5-18(6-4-17)20(26)24-13-9-21(10-14-24)7-11-22-12-8-21/h3-6,16,22H,7-15H2,1-2H3,(H,23,25)
• InChIKey: PMFJTOCOXQBAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{3,9-diazaspiro[5.5]undecane-3-carbonyl}phenyl)methyl]-2-methylpropanamide
• IUPAC传统名: N-[(4-{3,9-diazaspiro[5.5]undecane-3-carbonyl}phenyl)methyl]-2-methylpropanamide
• 别名: N-[4-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)benzyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.450868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4740803
• LogD (pH = 7.4): -1.0008819
• Log P: 1.7568635
• 摩尔折射率: 104.4443 cm^3
• 极化性: 40.213566 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.2
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4