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

• ChemBase编号: 421632
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)cc(sc1)C(=O)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C17H22N2O4S/c1-11(20)15-7-13(10-24-15)16(21)18-8-12-3-4-14(9-18)19(17(12)22)5-6-23-2/h7,10,12,14H,3-6,8-9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: SNXPFSFHNVAZMN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-acetylthiophene-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-acetylthiophene-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-acetyl-3-thienyl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.763487
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45246115
• LogD (pH = 7.4): 0.45246136
• Log P: 0.45246136
• 摩尔折射率: 90.8107 cm^3
• 极化性: 34.536335 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -2.99
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5