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

• ChemBase编号: 667687
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)CC1CCCCC1
• InChI: InChI=1S/C20H34N2O4/c23-18-19(24,7-4-10-22(18)15-17-5-2-1-3-6-17)16-21-11-8-20(9-12-21)25-13-14-26-20/h17,24H,1-16H2
• InChIKey: DJYROKIGBOQVAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1506488
• LogD (pH = 7.4): 0.40154725
• Log P: 2.0902457
• 摩尔折射率: 98.8744 cm^3
• 极化性: 39.411217 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.59
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4