2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxamide

• ChemBase编号: 692991
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c(C(=O)N)cccn1)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1ncccc1C(=O)N)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-2-26-16-19(18-7-4-3-5-8-18)15-23(17-26)10-13-27(14-11-23)22-20(21(24)28)9-6-12-25-22/h3-9,12,19H,2,10-11,13-17H2,1H3,(H2,24,28)
• InChIKey: GQIGBRNJLIAEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxamide
• 别名: 2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.748434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5524672
• LogD (pH = 7.4): 0.63030446
• Log P: 3.0007434
• 摩尔折射率: 114.5734 cm^3
• 极化性: 43.252766 Å^3
• 极化表面积: 62.46 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: 3.28
• LOG S: -4.76
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4