8-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 527305
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)[C@@H](c1cc2c(cc1)cccc2)O
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)[C@@H](c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C20H22N2O3/c23-17-12-20(13-21-17)7-9-22(10-8-20)19(25)18(24)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11,18,24H,7-10,12-13H2,(H,21,23)/t18-/m1/s1
• InChIKey: WBILBCQVLQTWKV-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2R)-2-hydroxy-2-(2-naphthyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.404848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74202037
• LogD (pH = 7.4): 0.74201626
• Log P: 0.74202055
• 摩尔折射率: 94.434 cm^3
• 极化性: 37.816315 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2