6-methyl-2-{3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile

• ChemBase编号: 613453
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)C
• InChI: InChI=1S/C23H27N5O/c1-18-2-3-20(16-24)22(26-18)27-14-9-23(10-15-27)8-4-21(29)28(17-23)13-7-19-5-11-25-12-6-19/h2-3,5-6,11-12H,4,7-10,13-15,17H2,1H3
• InChIKey: HQFOPBALULMZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-[3-oxo-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0043757
• LogD (pH = 7.4): 2.1237485
• Log P: 2.1255465
• 摩尔折射率: 113.3291 cm^3
• 极化性: 42.869198 Å^3
• 极化表面积: 73.12 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.94
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4