(1S,6R)-9-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 372941
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c12c(sc(c2)C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)n(nc1c1ccccc1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cc2c(s1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C20H20N4O2S/c1-23-20-15(18(22-23)12-5-3-2-4-6-12)10-16(27-20)19(26)24-13-7-8-14(24)11-21-17(25)9-13/h2-6,10,13-14H,7-9,11H2,1H3,(H,21,25)/t13-,14+/m1/s1
• InChIKey: XGRKWKOALHSPRI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.038991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5047657
• LogD (pH = 7.4): 2.5047727
• Log P: 2.504773
• 摩尔折射率: 113.1548 cm^3
• 极化性: 40.839687 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2