2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 760529
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: NC(=O)c1csc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H17N5O2S2/c16-13(21)12-7-24-15(18-12)19-3-9-1-2-11(5-19)20(14(9)22)4-10-6-23-8-17-10/h6-9,11H,1-5H2,(H2,16,21)/t9-,11+/m0/s1
• InChIKey: YESSVARFZWZVIV-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8830859
• LogD (pH = 7.4): 0.88322884
• Log P: 0.8832306
• 摩尔折射率: 90.7182 cm^3
• 极化性: 34.109077 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.84
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4