8-(5-chloro-2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 587549
• 分子式: C17H20ClFN2O3
• 平均质量: 354.8037032
• 单一同位素质量: 354.11464841
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(ccc(c1)Cl)F
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C17H20ClFN2O3/c1-20-10-17(9-14(20)16(23)24)4-6-21(7-5-17)15(22)12-8-11(18)2-3-13(12)19/h2-3,8,14H,4-7,9-10H2,1H3,(H,23,24)
• InChIKey: RTKWCNVTRDXEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-chloro-2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-chloro-2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0757213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.630972
• LogD (pH = 7.4): -0.6318083
• Log P: -0.6309862
• 摩尔折射率: 88.7165 cm^3
• 极化性: 33.81356 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -4.43
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2