(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 596333
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC1CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)S(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C19H26N2O3S/c1-14-5-2-3-8-18(14)25(23,24)20-12-16-9-10-17(13-20)21(19(16)22)11-15-6-4-7-15/h2-3,5,8,15-17H,4,6-7,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: DUSHKPXTWIVGGE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methylphenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5228653
• LogD (pH = 7.4): 2.5228658
• Log P: 2.5228658
• 摩尔折射率: 97.1382 cm^3
• 极化性: 38.500618 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.62
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3