(1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-[2-(2-chlorophenoxy)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 756107
• 分子式: C20H17ClN2O5
• 平均质量: 400.81238
• 单一同位素质量: 400.08259933
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)COc1c(Cl)cccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)OCO2)COc1ccccc1Cl
• InChI: InChI=1S/C20H17ClN2O5/c21-14-3-1-2-4-16(14)26-10-19(24)22-9-13-7-15(22)20(25)23(13)12-5-6-17-18(8-12)28-11-27-17/h1-6,8,13,15H,7,9-11H2/t13-,15-/m0/s1
• InChIKey: LNAWSRMOSMEQFH-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-[2-(2-chlorophenoxy)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-[2-(2-chlorophenoxy)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenoxy)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.1416235
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.92623
• LogD (pH = 7.4): 1.92623
• Log P: 1.92623
• 摩尔折射率: 98.6138 cm^3
• 极化性: 38.883984 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.25
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4