butyl 9-(3-hydroxypyrrolidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 864885
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C2CCC3(CCN(C(=O)OCCCC)CC3)CC2)CC(CC1)O
• Canonical SMILES: CCCCOC(=O)N1CCC2(CC1)CCC(CC2)N1CCC(C1)O
• InChI: InChI=1S/C19H34N2O3/c1-2-3-14-24-18(23)20-12-9-19(10-13-20)7-4-16(5-8-19)21-11-6-17(22)15-21/h16-17,22H,2-15H2,1H3
• InChIKey: JMQFZAHSWVOPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 9-(3-hydroxypyrrolidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: butyl 9-(3-hydroxypyrrolidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
• 别名: butyl 9-(3-hydroxypyrrolidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.846928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1975442
• LogD (pH = 7.4): -0.17781949
• Log P: 2.2477942
• 摩尔折射率: 95.1782 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5