(1S,5R)-3-cyclobutanecarbonyl-6-(2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 677709
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1c(C)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccccc1C)C1CCC1
• InChI: InChI=1S/C19H26N2O3S/c1-14-5-2-3-8-18(14)25(23,24)21-12-15-9-10-17(21)13-20(11-15)19(22)16-6-4-7-16/h2-3,5,8,15-17H,4,6-7,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: CEXXCEGVXRBKAJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(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): 2.4085138
• LogD (pH = 7.4): 2.408515
• Log P: 2.408515
• 摩尔折射率: 97.1934 cm^3
• 极化性: 38.500595 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.45
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2