2-[(1S,5R)-6-(4-chloro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 783629
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-13-8-15(5-7-17(13)20)19(25)23-10-14-4-6-16(23)11-22(9-14)12-18(24)21(2)3/h5,7-8,14,16H,4,6,9-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: FNIJHIAGADNFHU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(4-chloro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(4-chloro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(4-chloro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.068464726
• LogD (pH = 7.4): 1.6430907
• Log P: 1.9243028
• 摩尔折射率: 100.3475 cm^3
• 极化性: 38.343357 Å^3
• 极化表面积: 43.86 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: 1.71
• LOG S: -3.31
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3