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

• ChemBase编号: 394570
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1nnnc1C)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)CCCn1nnnc1C
• InChI: InChI=1S/C18H25N7O/c1-14-20-21-22-25(14)10-4-9-23-11-15-6-7-17(13-23)24(18(15)26)12-16-5-2-3-8-19-16/h2-3,5,8,15,17H,4,6-7,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: NLEVXOUVVNDFFQ-DOTOQJQBSA-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-(pyridin-2-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-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-6-(2-pyridinylmethyl)-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): -2.793961
• LogD (pH = 7.4): -1.0101408
• Log P: -0.099676974
• 摩尔折射率: 110.338 cm^3
• 极化性: 37.32553 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: -0.31
• LOG S: -1.54
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6