8-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 557494
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(c1cc(Cl)ccc1)O)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)C(c1cccc(c1)Cl)O)C
• InChI: InChI=1S/C20H27ClN2O3/c1-14(2)12-23-13-20(11-17(23)24)6-8-22(9-7-20)19(26)18(25)15-4-3-5-16(21)10-15/h3-5,10,14,18,25H,6-9,11-13H2,1-2H3
• InChIKey: CEUBCHUTRLJMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-chlorophenyl)(hydroxy)acetyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.368556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.824567
• LogD (pH = 7.4): 1.824563
• Log P: 1.8245677
• 摩尔折射率: 101.4295 cm^3
• 极化性: 39.572243 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4