1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 835143
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2[C@@H]3CC[C@H]2CNCC3)cc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H22N6O/c1-12-19-20-21-23(12)15-4-2-13(3-5-15)10-17(24)22-14-6-7-16(22)11-18-9-8-14/h2-5,14,16,18H,6-11H2,1H3/t14-,16+/m1/s1
• InChIKey: IKBXLCPDPHYTDK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (1S*,6R*)-9-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4660726
• LogD (pH = 7.4): -0.86879164
• Log P: 0.46125567
• 摩尔折射率: 92.859 cm^3
• 极化性: 35.27052 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.56
• LOG S: -2.91
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3