(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[(5-methylthiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 725995
• 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)[C@H](C1)CC2)CC=C(C)C)c1sc(cc1)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C17H24N2O3S2/c1-12(2)8-9-19-15-6-5-14(17(19)20)10-18(11-15)24(21,22)16-7-4-13(3)23-16/h4,7-8,14-15H,5-6,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: BWWQOTMAAKSQLL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[(5-methylthiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(5-methylthiophen-2-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(5-methyl-2-thienyl)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): 2.737843
• LogD (pH = 7.4): 2.7378433
• Log P: 2.7378433
• 摩尔折射率: 95.9942 cm^3
• 极化性: 37.69861 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: 3.33
• LOG S: -4.73
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3