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

• ChemBase编号: 514890
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC1CC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C17H24N2O3S2/c1-11-7-16(12(2)23-11)24(21,22)18-9-14-5-6-15(10-18)19(17(14)20)8-13-3-4-13/h7,13-15H,3-6,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: PSSQIAPIULBZJT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethylthiophen-3-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(2,5-dimethyl-3-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): 2.6370387
• LogD (pH = 7.4): 2.6370394
• Log P: 2.6370394
• 摩尔折射率: 94.7144 cm^3
• 极化性: 37.145798 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: 2.82
• LOG S: -4.29
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3