(1S,4S)-5-(3-chlorobenzoyl)-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 565058
• 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)c1c(ccc(c1)C)OC)C(=O)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H19ClN2O3/c1-12-6-7-18(26-2)16(8-12)23-15-10-17(20(23)25)22(11-15)19(24)13-4-3-5-14(21)9-13/h3-9,15,17H,10-11H2,1-2H3/t15-,17-/m0/s1
• InChIKey: FQEXLYSQUTVJKH-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.108583
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9960175
• LogD (pH = 7.4): 2.9960175
• Log P: 2.9960175
• 摩尔折射率: 99.0597 cm^3
• 极化性: 37.87674 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2