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

• ChemBase编号: 396915
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(N2CCC3(CN(C(=O)CC3)Cc3ncccc3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C22H25N5O/c1-17-5-6-18(14-23)21(25-17)26-12-9-22(10-13-26)8-7-20(28)27(16-22)15-19-4-2-3-11-24-19/h2-6,11H,7-10,12-13,15-16H2,1H3
• InChIKey: MBSSMPWPCAFEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• 别名: 6-methyl-2-[3-oxo-2-(pyridin-2-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): 1.8957926
• LogD (pH = 7.4): 1.9180678
• Log P: 1.918357
• 摩尔折射率: 108.0519 cm^3
• 极化性: 41.027092 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: 1.73
• LOG S: -2.38
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3