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

• ChemBase编号: 356116
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)C(CC)CC
• Canonical SMILES: CCC(N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC)CC
• InChI: InChI=1S/C22H34N2O3/c1-5-18(6-2)24-14-12-22(16-24)11-8-13-23(21(22)25)15-17-9-7-10-19(26-3)20(17)27-4/h7,9-10,18H,5-6,8,11-16H2,1-4H3
• InChIKey: FCWNJSBCQSPSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pentan-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pentan-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(1-ethylpropyl)-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): -0.12506351
• LogD (pH = 7.4): 0.21716876
• Log P: 3.3696368
• 摩尔折射率: 108.3554 cm^3
• 极化性: 42.420277 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.27
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3