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

• ChemBase编号: 647227
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nccc(C#N)c1)CC2)CCc1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c24-17-20-7-12-25-21(16-20)26-14-10-23(11-15-26)9-6-22(28)27(18-23)13-8-19-4-2-1-3-5-19/h1-5,7,12,16H,6,8-11,13-15,18H2
• InChIKey: VGKQCFHRZCABJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile
• 别名: 2-[3-oxo-2-(2-phenylethyl)-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): 3.2116551
• LogD (pH = 7.4): 3.211846
• Log P: 3.2118487
• 摩尔折射率: 110.8945 cm^3
• 极化性: 42.00471 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.78
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4