methyl 4-{1-[(3-fluorophenyl)carbamoyl]-6-azaspiro[2.5]octan-6-yl}-4-oxobutanoate

• ChemBase编号: 451747
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)CCC(=O)OC)CC2
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O4/c1-26-17(24)6-5-16(23)22-9-7-19(8-10-22)12-15(19)18(25)21-14-4-2-3-13(20)11-14/h2-4,11,15H,5-10,12H2,1H3,(H,21,25)
• InChIKey: ZIOYPRGNCIICBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{1-[(3-fluorophenyl)carbamoyl]-6-azaspiro[2.5]octan-6-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{1-[(3-fluorophenyl)carbamoyl]-6-azaspiro[2.5]octan-6-yl}-4-oxobutanoate
• 别名: methyl 4-(1-{[(3-fluorophenyl)amino]carbonyl}-6-azaspiro[2.5]oct-6-yl)-4-oxobutanoate

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): 1.1612753
• LogD (pH = 7.4): 1.161275
• Log P: 1.1612754
• 摩尔折射率: 94.0188 cm^3
• 极化性: 35.732986 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.4
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5