2-(3,5-dimethoxyphenyl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethan-1-one

• ChemBase编号: 333570
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: COc1cc(cc(c1)OC)CC(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C20H31N3O3/c1-21-7-5-20(6-8-21)15-23(10-9-22(20)2)19(24)13-16-11-17(25-3)14-18(12-16)26-4/h11-12,14H,5-10,13,15H2,1-4H3
• InChIKey: OHNBPEGPUYBQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethoxyphenyl)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethanone
• 别名: 4-[(3,5-dimethoxyphenyl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.221955
• LogD (pH = 7.4): -0.8922594
• Log P: 0.7337555
• 摩尔折射率: 103.2984 cm^3
• 极化性: 40.26321 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.54
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4