8-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 775101
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(c(ccc1Cl)C)F)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c(Cl)ccc(c1F)C)C
• InChI: InChI=1S/C18H22ClFN2O3/c1-11-3-4-14(19)12(16(11)20)10-22-7-5-18(6-8-22)13(17(24)25)9-15(23)21(18)2/h3-4,13H,5-10H2,1-2H3,(H,24,25)
• InChIKey: BXZXNVHBVWMARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(6-chloro-2-fluoro-3-methylbenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6715522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7336316
• LogD (pH = 7.4): -0.9611758
• Log P: -0.7394337
• 摩尔折射率: 93.2562 cm^3
• 极化性: 35.773903 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: 1.99
• LOG S: -3.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3