N-(2-methyl-5-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)butanamide

• ChemBase编号: 670485
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)c1cc(NC(=O)CCC)c(cc1)C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C21H31N3O2/c1-4-5-19(25)22-18-14-17(7-6-16(18)2)20(26)24-12-9-21(10-13-24)8-11-23(3)15-21/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,22,25)
• InChIKey: KXKPHHBBMZQKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-5-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)butanamide
• IUPAC传统名: N-(2-methyl-5-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)butanamide
• 别名: N-{2-methyl-5-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.946422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81430936
• LogD (pH = 7.4): 0.5040875
• Log P: 2.5593493
• 摩尔折射率: 106.9975 cm^3
• 极化性: 40.12853 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.48
• LOG S: -3.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4