1-(2-cyclohexylethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 531319
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)CCC1CCCCC1
• InChI: InChI=1S/C21H36N2O4/c24-19-20(25,17-22-13-9-21(10-14-22)26-15-16-27-21)8-4-11-23(19)12-7-18-5-2-1-3-6-18/h18,25H,1-17H2
• InChIKey: JJFLYDQTZFNRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.446011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7840339
• LogD (pH = 7.4): 0.76816213
• Log P: 2.4568605
• 摩尔折射率: 103.5524 cm^3
• 极化性: 41.24796 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 2.77
• LOG S: -3.0
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5