(1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 537858
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(nns1)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C15H17N5O2S2/c1-9-13(24-18-17-9)15(22)19-4-10-2-3-12(6-19)20(14(10)21)5-11-7-23-8-16-11/h7-8,10,12H,2-6H2,1H3/t10-,12+/m0/s1
• InChIKey: KVQVVQVLRTWVTN-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34604922
• LogD (pH = 7.4): 0.34619117
• Log P: 0.346193
• 摩尔折射率: 90.4469 cm^3
• 极化性: 33.908886 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.39
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3