(1S,5R)-3-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 655140
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)[C@@H]3CC[C@@H](CC3)O)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H25N3O3S/c22-16-5-2-12(3-6-16)17(23)20-7-13-1-4-15(9-20)21(18(13)24)8-14-10-25-11-19-14/h10-13,15-16,22H,1-9H2/t12-,13-,15+,16+/m0/s1
• InChIKey: DMDNITGAIORASX-WMHQRMGPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(cis-4-hydroxycyclohexyl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3661091
• LogD (pH = 7.4): 0.3662532
• Log P: 0.36625504
• 摩尔折射率: 93.9745 cm^3
• 极化性: 36.648857 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.92
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3