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

• ChemBase编号: 328270
• 分子式: C18H19N7OS
• 平均质量: 381.45476
• 单一同位素质量: 381.13717926
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H19N7OS/c26-17-13-6-7-16(24(17)9-14-11-27-12-19-14)10-23(8-13)18-20-21-22-25(18)15-4-2-1-3-5-15/h1-5,11-13,16H,6-10H2/t13-,16+/m0/s1
• InChIKey: WUBFOUWPEHZFEK-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1-phenyl-1H-tetrazol-5-yl)-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): 2.0252278
• LogD (pH = 7.4): 2.0253696
• Log P: 2.0253716
• 摩尔折射率: 103.7383 cm^3
• 极化性: 38.68196 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.48
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4