2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile

• ChemBase编号: 482884
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nccc(C#N)c1)CC2)CC1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H24N4O/c20-12-16-4-8-21-17(11-16)22-9-6-19(7-10-22)5-3-18(24)23(14-19)13-15-1-2-15/h4,8,11,15H,1-3,5-7,9-10,13-14H2
• InChIKey: ZYNCKYPWPFYXIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9790978
• LogD (pH = 7.4): 1.9792892
• Log P: 1.9792916
• 摩尔折射率: 93.4689 cm^3
• 极化性: 35.36461 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3