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

• ChemBase编号: 562934
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)cc(C(=O)N)ccn1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1nccc(c1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-2-26-16-20(18-6-4-3-5-7-18)15-23(17-26)9-12-27(13-10-23)21-14-19(22(24)28)8-11-25-21/h3-8,11,14,20H,2,9-10,12-13,15-17H2,1H3,(H2,24,28)
• InChIKey: LTFHSQVIGDTUNA-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-4-carboxamide
• IUPAC传统名: 2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide
• 别名: 2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.85637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49014485
• LogD (pH = 7.4): 0.60975134
• Log P: 3.0007434
• 摩尔折射率: 114.5734 cm^3
• 极化性: 43.25121 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: 3.4
• LOG S: -4.86
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4