2-(1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-N,N-dimethylaniline

• ChemBase编号: 367049
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: C1(C2(C1)CCN(C(=O)c1c(N(C)C)cccc1)CC2)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C29H38N4O3/c1-30(2)25-10-6-5-9-23(25)27(34)32-14-12-29(13-15-32)20-24(29)28(35)33-18-16-31(17-19-33)21-22-8-4-7-11-26(22)36-3/h4-11,24H,12-21H2,1-3H3
• InChIKey: IPKZYAGXPVVHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 2-(1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-N,N-dimethylaniline
• 别名: 2-[(1-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)carbonyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6296812
• LogD (pH = 7.4): 2.5833168
• Log P: 2.630064
• 摩尔折射率: 143.7033 cm^3
• 极化性: 54.581886 Å^3
• 极化表面积: 56.33 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: 2.65
• LOG S: -3.55
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4