2-(3-chlorophenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 826002
• 分子式: C16H21ClN2O
• 平均质量: 292.80374
• 单一同位素质量: 292.13424098
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H21ClN2O/c1-18-9-13-5-6-15(18)11-19(10-13)16(20)8-12-3-2-4-14(17)7-12/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15-/m1/s1
• InChIKey: YCBVETJQIWRRJE-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(3-chlorophenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6371889
• LogD (pH = 7.4): 1.1062
• Log P: 2.272654
• 摩尔折射率: 81.6575 cm^3
• 极化性: 31.879738 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2