(1R,5R)-3-methanesulfonyl-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 735029
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3scc4c3CCCC4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O3S2/c1-24(21,22)18-8-12-6-7-14(10-18)19(9-12)17(20)16-15-5-3-2-4-13(15)11-23-16/h11-12,14H,2-10H2,1H3/t12-,14+/m0/s1
• InChIKey: NBQSDIUPUVLMLD-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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): 1.7755126
• LogD (pH = 7.4): 1.7755127
• Log P: 1.7755127
• 摩尔折射率: 95.0456 cm^3
• 极化性: 36.960155 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: 2.64
• LOG S: -4.14
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1