methyl 2-{1-[(3-fluorophenyl)carbamoyl]-6-azaspiro[2.5]octane-6-carbonyl}benzoate

• ChemBase编号: 560728
• 分子式: C23H23FN2O4
• 平均质量: 410.4381232
• 单一同位素质量: 410.16418545
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)c1c(C(=O)OC)cccc1)CC2
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H23FN2O4/c1-30-22(29)18-8-3-2-7-17(18)21(28)26-11-9-23(10-12-26)14-19(23)20(27)25-16-6-4-5-15(24)13-16/h2-8,13,19H,9-12,14H2,1H3,(H,25,27)
• InChIKey: AEELCDOSONJLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(3-fluorophenyl)carbamoyl]-6-azaspiro[2.5]octane-6-carbonyl}benzoate
• IUPAC传统名: methyl 2-{1-[(3-fluorophenyl)carbamoyl]-6-azaspiro[2.5]octane-6-carbonyl}benzoate
• 别名: methyl 2-[(1-{[(3-fluorophenyl)amino]carbonyl}-6-azaspiro[2.5]oct-6-yl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.476309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0481699
• LogD (pH = 7.4): 3.0481696
• Log P: 3.04817
• 摩尔折射率: 111.0522 cm^3
• 极化性: 41.358505 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.92
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4