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

• ChemBase编号: 771537
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)CC(C)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)CC(C)C
• InChI: InChI=1S/C22H32N2O4/c1-16(2)13-19(25)24-12-10-22(15-24)9-6-11-23(21(22)26)14-17-7-5-8-18(27-3)20(17)28-4/h5,7-8,16H,6,9-15H2,1-4H3
• InChIKey: ZKMPAKJIBIHCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(3-methylbutanoyl)-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): 2.2102265
• LogD (pH = 7.4): 2.210227
• Log P: 2.210227
• 摩尔折射率: 108.1877 cm^3
• 极化性: 42.111526 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.26
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3