1,5-dimethyl-4-{[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 518838
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC2(CN(C(=O)CC2)Cc2ccncc2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H29N5O/c1-18-20(12-21(13-24)26(18)2)15-27-11-3-7-23(16-27)8-4-22(29)28(17-23)14-19-5-9-25-10-6-19/h5-6,9-10,12H,3-4,7-8,11,14-17H2,1-2H3
• InChIKey: RCYZUIYWJLAGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[9-oxo-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3140208
• LogD (pH = 7.4): 0.52055496
• Log P: 1.741113
• 摩尔折射率: 114.4688 cm^3
• 极化性: 43.617638 Å^3
• 极化表面积: 65.16 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.08
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4