5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 359162
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)N1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C29H40N4O3/c1-22(2)11-16-31-18-24(27(35)30-3)26(34)25(19-31)28(36)33-15-8-13-29(21-33)12-7-14-32(20-29)17-23-9-5-4-6-10-23/h4-6,9-10,18-19,22H,7-8,11-17,20-21H2,1-3H3,(H,30,35)
• InChIKey: IXBUJYQQUVIUNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-N-methyl-1-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 5-[(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.485808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45020255
• LogD (pH = 7.4): 2.2180884
• Log P: 3.216171
• 摩尔折射率: 143.8116 cm^3
• 极化性: 55.16568 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.54
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6