(1S,6R)-9-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 535194
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1c(scc1CN1[C@H]2CC(=O)NC[C@@H]1CC2)c1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N3OS/c21-16-8-14-6-7-15(9-18-16)20(14)10-13-11-22-17(19-13)12-4-2-1-3-5-12/h1-5,11,14-15H,6-10H2,(H,18,21)/t14-,15+/m1/s1
• InChIKey: NSVLBKQVCAYICA-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08030815
• LogD (pH = 7.4): 1.6427438
• Log P: 2.1652136
• 摩尔折射率: 96.8038 cm^3
• 极化性: 34.383663 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.26
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3