7-methyl-2-(2-propoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 509235
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2c(OCCC)cccc2)CC1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H26N2O3/c1-3-13-24-16-8-5-4-7-15(16)17(22)21-12-10-19(14-21)9-6-11-20(2)18(19)23/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: GUEPFOHVJYBTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(2-propoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(2-propoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(2-propoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9448061
• LogD (pH = 7.4): 1.9448063
• Log P: 1.9448063
• 摩尔折射率: 93.2785 cm^3
• 极化性: 35.69404 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4