9-[2-(pyrrolidin-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 606489
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(N2CCCC2)cccc1
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H28N2O3/c23-18-8-5-15-25-20(18)9-13-22(14-10-20)19(24)16-6-1-2-7-17(16)21-11-3-4-12-21/h1-2,6-7,18,23H,3-5,8-15H2
• InChIKey: BIFKCALZAYXAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(pyrrolidin-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[2-(pyrrolidin-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[2-(1-pyrrolidinyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4450175
• LogD (pH = 7.4): 1.4454907
• Log P: 1.4454969
• 摩尔折射率: 98.768 cm^3
• 极化性: 37.371845 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2