6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 757040
• 分子式: C27H34ClN3O3
• 平均质量: 484.03016
• 单一同位素质量: 483.22886964
• SMILES: C1(C2(C1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CC3C(=O)N2CCN(CC2)c2ccccc2)c(cc1OC)Cl
• InChI: InChI=1S/C27H34ClN3O3/c1-33-24-16-20(23(28)17-25(24)34-2)19-29-10-8-27(9-11-29)18-22(27)26(32)31-14-12-30(13-15-31)21-6-4-3-5-7-21/h3-7,16-17,22H,8-15,18-19H2,1-2H3
• InChIKey: SNXOUQHIOPSWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 6-(2-chloro-4,5-dimethoxybenzyl)-1-[(4-phenyl-1-piperazinyl)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): 1.8351457
• LogD (pH = 7.4): 3.4535375
• Log P: 3.778445
• 摩尔折射率: 136.0995 cm^3
• 极化性: 52.45317 Å^3
• 极化表面积: 45.25 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: 2.72
• LOG S: -3.79
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4