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

• ChemBase编号: 707639
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)C
• InChI: InChI=1S/C24H29N5O/c1-18-15-19(2)27-23(21(18)16-25)28-13-9-24(10-14-28)8-6-22(30)29(17-24)12-7-20-5-3-4-11-26-20/h3-5,11,15H,6-10,12-14,17H2,1-2H3
• InChIKey: VXQCZOVFIKJNCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5787177
• LogD (pH = 7.4): 2.6675942
• Log P: 2.6687913
• 摩尔折射率: 117.7925 cm^3
• 极化性: 44.63386 Å^3
• 极化表面积: 73.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.44
• 极化表面积: 73.12 Å^2