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

• ChemBase编号: 686325
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)CC1CCC1
• InChI: InChI=1S/C18H30N2O4/c21-16-17(22,5-2-8-20(16)13-15-3-1-4-15)14-19-9-6-18(7-10-19)23-11-12-24-18/h15,22H,1-14H2
• InChIKey: AEFKVQGWCXPXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• 别名: 1-(cyclobutylmethyl)-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): -2.039786
• LogD (pH = 7.4): -0.48759007
• Log P: 1.2011083
• 摩尔折射率: 89.6724 cm^3
• 极化性: 35.740417 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: 1.13
• LOG S: -1.99
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4