2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 758790
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(nnnc1C)CC(=O)N1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cn1nnnc1C
• InChI: InChI=1S/C17H21N7O2/c1-12-19-20-21-24(12)11-16(25)23-9-13-2-3-15(23)10-22(8-13)17(26)14-4-6-18-7-5-14/h4-7,13,15H,2-3,8-11H2,1H3/t13-,15+/m0/s1
• InChIKey: MNSVMUNMSFARIB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.128079
• LogD (pH = 7.4): -1.1252646
• Log P: -1.1252286
• 摩尔折射率: 106.3318 cm^3
• 极化性: 35.10171 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: -1.66
• LOG S: -1.68
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6