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

• ChemBase编号: 656722
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC2(OC(=O)N(C2)CCOc2ccccc2)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-18-19(14-20(15-24)25(18)2)16-26-10-8-23(9-11-26)17-27(22(28)30-23)12-13-29-21-6-4-3-5-7-21/h3-7,14H,8-13,16-17H2,1-2H3
• InChIKey: LTOXSHJEBNKERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[2-oxo-3-(2-phenoxyethyl)-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-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[2-oxo-3-(2-phenoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18326518
• LogD (pH = 7.4): 1.5908428
• Log P: 2.4631464
• 摩尔折射率: 114.8237 cm^3
• 极化性: 44.053623 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.93
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6