9-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 641779
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C)O
• InChI: InChI=1S/C18H23ClN2O3/c1-20-12-18(6-5-15(20)22)7-9-21(10-8-18)17(24)16(23)13-3-2-4-14(19)11-13/h2-4,11,16,23H,5-10,12H2,1H3
• InChIKey: LQLJBRBTZCWROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-chlorophenyl)(hydroxy)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-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): 1.024833
• LogD (pH = 7.4): 1.0248286
• Log P: 1.0248332
• 摩尔折射率: 92.2863 cm^3
• 极化性: 35.903107 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.62
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2