2-cyclopentanecarbonyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 783868
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)C2CCCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C23H32N2O4/c1-28-19-10-5-9-18(20(19)29-2)15-24-13-6-11-23(22(24)27)12-14-25(16-23)21(26)17-7-3-4-8-17/h5,9-10,17H,3-4,6-8,11-16H2,1-2H3
• InChIKey: LLSGIFCITHHVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylcarbonyl)-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.447036
• LogD (pH = 7.4): 2.447037
• Log P: 2.447037
• 摩尔折射率: 111.0124 cm^3
• 极化性: 43.226234 Å^3
• 极化表面积: 59.08 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: 1.78
• LOG S: -3.14
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3