(1S,5R)-6-(cyclobutylmethyl)-3-(4-ethylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 684473
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC1CCC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H28N2O3S/c1-2-15-6-10-19(11-7-15)26(24,25)21-13-17-8-9-18(14-21)22(20(17)23)12-16-4-3-5-16/h6-7,10-11,16-18H,2-5,8-9,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: BOVCKGKSWSRTKL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(4-ethylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(4-ethylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-ethylphenyl)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): 2.967434
• LogD (pH = 7.4): 2.9674344
• Log P: 2.9674344
• 摩尔折射率: 101.7392 cm^3
• 极化性: 40.335953 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.17
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4