(1S,5R)-6-(2-methoxyethyl)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 663245
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)sc2c(c1C)cccc2
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C20H24N2O3S/c1-13-16-5-3-4-6-17(16)26-18(13)20(24)21-11-14-7-8-15(12-21)22(19(14)23)9-10-25-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SIFKWNPILZTWMR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(3-methyl-1-benzothien-2-yl)carbonyl]-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): 2.503818
• LogD (pH = 7.4): 2.503818
• Log P: 2.503818
• 摩尔折射率: 101.6834 cm^3
• 极化性: 39.963753 Å^3
• 极化表面积: 49.85 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: 2.71
• LOG S: -4.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4