6-methyl-2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile

• ChemBase编号: 697416
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c(C#N)ccc(n1)C)CC2)C1CN(CC1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C)C
• InChI: InChI=1S/C21H29N5O/c1-16-3-4-17(13-22)20(23-16)25-11-8-21(9-12-25)7-5-19(27)26(15-21)18-6-10-24(2)14-18/h3-4,18H,5-12,14-15H2,1-2H3
• InChIKey: JLURYLZGWXTRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• 别名: 6-methyl-2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-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): -1.3438808
• LogD (pH = 7.4): 0.43506944
• Log P: 1.2969309
• 摩尔折射率: 106.7041 cm^3
• 极化性: 40.498863 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.67
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 2