(1S,5R)-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 679739
• 分子式: C17H17N7O2S
• 平均质量: 383.42758
• 单一同位素质量: 383.11644382
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4n(nnn4)cc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H17N7O2S/c25-16(11-3-4-24-15(5-11)19-20-21-24)22-6-12-1-2-14(8-22)23(17(12)26)7-13-9-27-10-18-13/h3-5,9-10,12,14H,1-2,6-8H2/t12-,14+/m0/s1
• InChIKey: USKOEWTVFRMZTB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.32318887
• LogD (pH = 7.4): 0.32333073
• Log P: 0.32333255
• 摩尔折射率: 109.8661 cm^3
• 极化性: 36.37325 Å^3
• 极化表面积: 96.59 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: 6
• 质子供体: 0
• Log P: -1.83
• LOG S: -1.74
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 3