6-methyl-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 678617
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(N2CC3(CN(C(=O)CC3)Cc3ncccc3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C22H25N5O/c1-17-6-7-18(13-23)21(25-17)26-12-4-9-22(15-26)10-8-20(28)27(16-22)14-19-5-2-3-11-24-19/h2-3,5-7,11H,4,8-10,12,14-16H2,1H3
• InChIKey: XJZPFSOESGHRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• 别名: 6-methyl-2-[9-oxo-8-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.051762
• LogD (pH = 7.4): 2.073976
• Log P: 2.0742645
• 摩尔折射率: 107.8979 cm^3
• 极化性: 41.027073 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: 1.81
• LOG S: -2.45
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3