8-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 602048
• 分子式: C18H22ClFN2O4
• 平均质量: 384.8296832
• 单一同位素质量: 384.12521309
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cc(c(c(c1)Cl)OC)F)CC2
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H22ClFN2O4/c1-21-15(23)9-12(17(24)25)18(21)3-5-22(6-4-18)10-11-7-13(19)16(26-2)14(20)8-11/h7-8,12H,3-6,9-10H2,1-2H3,(H,24,25)
• InChIKey: AMDWZJYYTGSXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-chloro-5-fluoro-4-methoxybenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.394312
• LogD (pH = 7.4): -1.6931546
• Log P: -1.3993845
• 摩尔折射率: 94.6782 cm^3
• 极化性: 36.593372 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.5954187
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.34
• LOG S: -3.15
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5