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

• ChemBase编号: 604591
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C19H20N2O2S/c1-12-18(13-5-3-2-4-6-13)16(11-24-12)19(23)21-14-7-8-15(21)10-20-17(22)9-14/h2-6,11,14-15H,7-10H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: YKOFBLKBJRNGIP-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8303025
• LogD (pH = 7.4): 2.8303025
• Log P: 2.8303025
• 摩尔折射率: 94.6434 cm^3
• 极化性: 37.168686 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: 2.38
• LOG S: -3.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2