2-[(1S,5R)-6-[2-(2-chlorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 741993
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)[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)Cc1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-21(2)19(25)13-22-10-14-7-8-16(12-22)23(11-14)18(24)9-15-5-3-4-6-17(15)20/h3-6,14,16H,7-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: KRGHWWXQYNBNLI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(2-chlorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(2-chlorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(2-chlorophenyl)acetyl]-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): -0.40470424
• LogD (pH = 7.4): 1.1384096
• Log P: 1.3910469
• 摩尔折射率: 99.3577 cm^3
• 极化性: 38.62967 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4