ethyl 4-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 534991
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C1(C2(C1)CCN(Cc1cc3c(OCC3)cc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H33N3O4/c1-2-30-23(29)27-12-10-26(11-13-27)22(28)20-16-24(20)6-8-25(9-7-24)17-18-3-4-21-19(15-18)5-14-31-21/h3-4,15,20H,2,5-14,16-17H2,1H3
• InChIKey: GOPBNCURESFQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2281172
• LogD (pH = 7.4): 0.5147468
• Log P: 1.6838334
• 摩尔折射率: 118.286 cm^3
• 极化性: 45.806847 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.13
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3