1-{9-[(3,4-dimethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-3-methylbutan-1-one

• ChemBase编号: 744600
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)CC(C)C)CCC2(CC1)CCN(Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)CCN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)15-22(26)25-13-9-23(10-14-25)7-11-24(12-8-23)17-19-5-6-20(27-3)21(16-19)28-4/h5-6,16,18H,7-15,17H2,1-4H3
• InChIKey: YRKVOHBZRRCEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(3,4-dimethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{9-[(3,4-dimethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-3-methylbutan-1-one
• 别名: 3-(3,4-dimethoxybenzyl)-9-(3-methylbutanoyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.023309069
• LogD (pH = 7.4): 1.7652615
• Log P: 2.938854
• 摩尔折射率: 113.2654 cm^3
• 极化性: 44.262527 Å^3
• 极化表面积: 42.01 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: 3.32
• LOG S: -4.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6