1,5-dimethyl-4-{[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 483672
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC2(OC(=O)N(CC(c3ccccc3)C)C2)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-18(20-7-5-4-6-8-20)15-28-17-24(30-23(28)29)9-11-27(12-10-24)16-21-13-22(14-25)26(3)19(21)2/h4-8,13,18H,9-12,15-17H2,1-3H3
• InChIKey: IQRKSJJQFMZOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]dec-8-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): 0.55079234
• LogD (pH = 7.4): 2.3249004
• Log P: 3.1972039
• 摩尔折射率: 118.1107 cm^3
• 极化性: 45.211296 Å^3
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.44
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 5