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

• ChemBase编号: 502098
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(c(cc1)OC)Cl)C(=O)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H19ClN2O3/c1-12-3-5-13(6-4-12)19(24)22-11-15-10-17(22)20(25)23(15)14-7-8-18(26-2)16(21)9-14/h3-9,15,17H,10-11H2,1-2H3/t15-,17-/m0/s1
• InChIKey: HRIMVKKJAQBEDQ-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.9960175
• 摩尔折射率: 99.0597 cm^3
• 极化性: 37.895813 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.157739
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9960175
• LogD (pH = 7.4): 2.9960175

Provided by Chembridge

• Log P: 4.22
• LOG S: -4.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0