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

• ChemBase编号: 637776
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nccc(C#N)c1)CC2)CCc1cnccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C22H25N5O/c23-15-19-4-10-25-20(14-19)26-12-7-22(8-13-26)6-3-21(28)27(17-22)11-5-18-2-1-9-24-16-18/h1-2,4,9-10,14,16H,3,5-8,11-13,17H2
• InChIKey: QMTYYGWIMLOCSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9031022
• LogD (pH = 7.4): 1.9928684
• Log P: 1.9941761
• 摩尔折射率: 108.7376 cm^3
• 极化性: 41.10272 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.21
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4