6-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 604665
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C1(C2(C1)CCN(Cc1cc(cc(c1)OC)OC)CC2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CC3C(=O)N2CCCN(CC2)C)cc(c1)OC
• InChI: InChI=1S/C23H35N3O3/c1-24-7-4-8-26(12-11-24)22(27)21-16-23(21)5-9-25(10-6-23)17-18-13-19(28-2)15-20(14-18)29-3/h13-15,21H,4-12,16-17H2,1-3H3
• InChIKey: PDDWCQBJXUAXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 6-(3,5-dimethoxybenzyl)-1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6803303
• LogD (pH = 7.4): -0.14960818
• Log P: 1.3432399
• 摩尔折射率: 115.6616 cm^3
• 极化性: 45.05835 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -0.42
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3