2-[(1S,5R)-3-(2-chloro-3-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 680294
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(c(ccc3)C)Cl)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1Cl)C)C
• InChI: InChI=1S/C19H24ClN3O3/c1-12-5-4-6-15(17(12)20)19(26)22-9-13-7-8-14(10-22)23(18(13)25)11-16(24)21(2)3/h4-6,13-14H,7-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NVGZBWDAFNRQJL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2-chloro-3-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2-chloro-3-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2-chloro-3-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2647667
• LogD (pH = 7.4): 1.2647669
• Log P: 1.2647669
• 摩尔折射率: 100.0207 cm^3
• 极化性: 38.086517 Å^3
• 极化表面积: 60.93 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: 1.06
• LOG S: -2.86
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3