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

• ChemBase编号: 743017
• 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)CC(C)C)C(=O)NCC)C(=O)N1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C29H40N4O3/c1-4-30-27(35)24-18-32(16-22(2)3)19-25(26(24)34)28(36)33-15-9-13-29(21-33)12-8-14-31(20-29)17-23-10-6-5-7-11-23/h5-7,10-11,18-19,22H,4,8-9,12-17,20-21H2,1-3H3,(H,30,35)
• InChIKey: JFKSWACUULOUIO-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-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-N-ethyl-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-[(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-N-ethyl-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.376174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44039556
• LogD (pH = 7.4): 2.2082813
• Log P: 3.206364
• 摩尔折射率: 143.8822 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: -5.36
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5