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

• ChemBase编号: 647338
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: C1(C2(C1)CCN(Cc1cc3c(OCC3)cc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)CCO2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H33N3O2/c31-26(30-15-13-29(14-16-30)23-4-2-1-3-5-23)24-19-27(24)9-11-28(12-10-27)20-21-6-7-25-22(18-21)8-17-32-25/h1-7,18,24H,8-17,19-20H2
• InChIKey: HWOGLSZDQKTQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4563631
• LogD (pH = 7.4): 2.2028275
• Log P: 3.3719602
• 摩尔折射率: 128.1411 cm^3
• 极化性: 49.10748 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4