1-methyl-4-({2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 514206
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1cn(c(c1)C#N)C)CC2)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-25-15-18(12-20(25)14-24)16-27-10-8-23(9-11-27)13-21(22(28)26(2)17-23)19-6-4-3-5-7-19/h3-7,12,15,21H,8-11,13,16-17H2,1-2H3
• InChIKey: VTCQGSLMXYHJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-({2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-methyl-4-[(2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2768258
• LogD (pH = 7.4): 1.482353
• Log P: 2.5556338
• 摩尔折射率: 111.6869 cm^3
• 极化性: 42.759987 Å^3
• 极化表面积: 52.27 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: 2.12
• LOG S: -4.02
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3