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

• ChemBase编号: 687172
• 分子式: C18H32N2O4
• 平均质量: 340.45768
• 单一同位素质量: 340.23620751
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)CC(C)(C)C
• InChI: InChI=1S/C18H32N2O4/c1-16(2,3)13-20-8-4-5-17(22,15(20)21)14-19-9-6-18(7-10-19)23-11-12-24-18/h22H,4-14H2,1-3H3
• InChIKey: CWQPJTJZPFIQQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6426281
• LogD (pH = 7.4): -0.090431936
• Log P: 1.5982664
• 摩尔折射率: 91.2717 cm^3
• 极化性: 36.459797 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: 1.63
• LOG S: -1.63
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4