2,4-dimethyl-6-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile

• ChemBase编号: 831246
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(c(c(c1)C)C#N)C)CC2)Cc1ccncc1
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H27N5O/c1-17-13-21(26-18(2)20(17)14-24)27-11-7-23(8-12-27)6-3-22(29)28(16-23)15-19-4-9-25-10-5-19/h4-5,9-10,13H,3,6-8,11-12,15-16H2,1-2H3
• InChIKey: TVYMRXXRIGWJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2,4-dimethyl-6-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• 别名: 2,4-dimethyl-6-[3-oxo-2-(pyridin-4-ylmethyl)-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): 2.197042
• LogD (pH = 7.4): 2.3481085
• Log P: 2.3503065
• 摩尔折射率: 113.6153 cm^3
• 极化性: 42.788742 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.08
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3