(1S,5R)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 485783
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1nnnc1C)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCCn1nnnc1C
• InChI: InChI=1S/C16H23N7OS/c1-12-18-19-20-23(12)6-2-5-21-7-13-3-4-15(9-21)22(16(13)24)8-14-10-25-11-17-14/h10-11,13,15H,2-9H2,1H3/t13-,15+/m0/s1
• InChIKey: XGKYCKHUUFVIHT-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-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): -2.98386
• LogD (pH = 7.4): -1.2153805
• Log P: -0.22321177
• 摩尔折射率: 107.7033 cm^3
• 极化性: 36.059464 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.63
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6