(1S,6R)-9-(4-methyl-5-phenylthiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 782599
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(sc(c(c1)C)c1ccccc1)C(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cc(c(s1)c1ccccc1)C
• InChI: InChI=1S/C19H20N2O2S/c1-12-9-16(24-18(12)13-5-3-2-4-6-13)19(23)21-14-7-8-15(21)11-20-17(22)10-14/h2-6,9,14-15H,7-8,10-11H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: ILDCBXMCTIZBEF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(4-methyl-5-phenylthiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(4-methyl-5-phenylthiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(4-methyl-5-phenyl-2-thienyl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.253991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8270085
• LogD (pH = 7.4): 2.8270085
• Log P: 2.8270087
• 摩尔折射率: 94.1965 cm^3
• 极化性: 37.176014 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.9
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2