8-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 818208
• 分子式: C17H20ClFN2O3
• 平均质量: 354.8037032
• 单一同位素质量: 354.11464841
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C17H20ClFN2O3/c1-20-15(22)9-12(16(23)24)17(20)4-6-21(7-5-17)10-11-2-3-14(19)13(18)8-11/h2-3,8,12H,4-7,9-10H2,1H3,(H,23,24)
• InChIKey: CYCZOJMDSMKDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-chloro-4-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6932774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2494102
• LogD (pH = 7.4): -1.4597622
• Log P: -1.2540665
• 摩尔折射率: 88.215 cm^3
• 极化性: 34.041985 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.56
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3