ethyl 4-{6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 328567
• 分子式: C24H34ClN3O5
• 平均质量: 479.99686
• 单一同位素质量: 479.21869888
• SMILES: C1(C2(C1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C24H34ClN3O5/c1-4-33-23(30)28-13-11-27(12-14-28)22(29)18-15-24(18)7-9-26(10-8-24)16-17-5-6-19(31-2)21(32-3)20(17)25/h5-6,18H,4,7-16H2,1-3H3
• InChIKey: KPRDXKPOAQKSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(2-chloro-3,4-dimethoxybenzyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14037782
• LogD (pH = 7.4): 1.7597905
• Log P: 2.0903182
• 摩尔折射率: 126.2444 cm^3
• 极化性: 49.2324 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.2
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3