3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 855540
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)CCc1ccccc1
• InChI: InChI=1S/C21H30N2O4/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/h1-3,5-6,25H,4,7-17H2
• InChIKey: AGDPZQVXWNILDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2517978
• LogD (pH = 7.4): 0.30039832
• Log P: 1.9890966
• 摩尔折射率: 102.497 cm^3
• 极化性: 40.512444 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: 1.69
• LOG S: -2.75
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5