2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 782204
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)CCC2(C1)CN(c1c(C#N)cccn1)CCC2)C1CC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C18H22N4O/c19-11-14-3-1-9-20-17(14)21-10-2-7-18(12-21)8-6-16(23)22(13-18)15-4-5-15/h1,3,9,15H,2,4-8,10,12-13H2
• InChIKey: UMFDTDAFJOLWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carbonitrile
• 别名: 2-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.819268
• LogD (pH = 7.4): 1.8201747
• Log P: 1.8201863
• 摩尔折射率: 88.5841 cm^3
• 极化性: 33.526917 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.06
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2