(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[2-(3-methoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 603852
• 分子式: C21H21ClN2O4
• 平均质量: 400.85544
• 单一同位素质量: 400.11898484
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)Cc1cc(OC)ccc1)C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C21H21ClN2O4/c1-27-16-5-3-4-13(8-16)9-20(25)23-12-15-11-18(23)21(26)24(15)14-6-7-19(28-2)17(22)10-14/h3-8,10,15,18H,9,11-12H2,1-2H3/t15-,18-/m0/s1
• InChIKey: YBDZMOZSBLPSJA-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1687355
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3050902
• LogD (pH = 7.4): 2.3050902
• Log P: 2.3050902
• 摩尔折射率: 104.5331 cm^3
• 极化性: 40.718884 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.86
• LOG S: -3.35
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3