5-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 733187
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cnc(C#N)cc1)CCC2)CC1CC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H24N4O2/c21-10-17-5-4-16(11-22-17)19(26)23-9-1-7-20(13-23)8-6-18(25)24(14-20)12-15-2-3-15/h4-5,11,15H,1-3,6-9,12-14H2
• InChIKey: FKAMVGGJRAJYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1165395
• LogD (pH = 7.4): 1.1165404
• Log P: 1.1165404
• 摩尔折射率: 97.0726 cm^3
• 极化性: 37.083046 Å^3
• 极化表面积: 77.3 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: 0.5
• LOG S: -2.46
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3