1-[(1S,5R)-6-(3-chloro-2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 314304
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1c(c(Cl)ccc1)C
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C16H21ClN2O3S/c1-11-15(17)4-3-5-16(11)23(21,22)19-9-13-6-7-14(19)10-18(8-13)12(2)20/h3-5,13-14H,6-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LDKWUVQUMKEGLV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7881947
• LogD (pH = 7.4): 1.7881949
• Log P: 1.7881949
• 摩尔折射率: 89.998 cm^3
• 极化性: 35.62331 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.44
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1