1-[(1S,5R)-6-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 766980
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C15H22N2O3S2/c1-10-6-15(11(2)21-10)22(19,20)17-8-13-4-5-14(17)9-16(7-13)12(3)18/h6,13-14H,4-5,7-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: VLPSGFGCBIJNLN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2,5-dimethylthiophen-3-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2,5-dimethyl-3-thienyl)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): 1.7428921
• LogD (pH = 7.4): 1.7428924
• Log P: 1.7428924
• 摩尔折射率: 87.3704 cm^3
• 极化性: 34.19951 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: 2.26
• LOG S: -3.63
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1