(1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 525710
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C14H19N3O2S/c1-9-12(20-8-16-9)4-5-14(19)17-10-2-3-11(17)7-15-13(18)6-10/h8,10-11H,2-7H2,1H3,(H,15,18)/t10-,11+/m1/s1
• InChIKey: LTVGIAJLEBZKAA-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10377733
• LogD (pH = 7.4): 0.10410653
• Log P: 0.104110815
• 摩尔折射率: 75.7355 cm^3
• 极化性: 29.301748 Å^3
• 极化表面积: 62.3 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: -0.18
• LOG S: -2.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3