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

• ChemBase编号: 321663
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: C1(C2(C1)CCN(Cc1c(c(OC)ccc1)OC)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C24H35N3O5/c1-4-32-23(29)27-14-12-26(13-15-27)22(28)19-16-24(19)8-10-25(11-9-24)17-18-6-5-7-20(30-2)21(18)31-3/h5-7,19H,4,8-17H2,1-3H3
• InChIKey: BGVQBVOUOYPWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(2,3-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(2,3-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(2,3-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): -1.0241389
• LogD (pH = 7.4): 0.7443797
• Log P: 1.4862735
• 摩尔折射率: 121.4396 cm^3
• 极化性: 47.303345 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: 2.27
• LOG S: -2.29
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3