6-methyl-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 429091
• 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)Cc3ccncc3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C22H25N5O/c1-17-3-4-19(13-23)21(25-17)26-12-2-8-22(15-26)9-5-20(28)27(16-22)14-18-6-10-24-11-7-18/h3-4,6-7,10-11H,2,5,8-9,12,14-16H2,1H3
• InChIKey: YGLRWXKPQQONLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• 别名: 6-methyl-2-[9-oxo-8-(4-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): 1.8783727
• LogD (pH = 7.4): 1.991112
• Log P: 1.9927926
• 摩尔折射率: 108.4201 cm^3
• 极化性: 41.025967 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