(1R,5R)-N,N-dimethyl-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 316330
• 分子式: C13H21N7O2
• 平均质量: 307.35154
• 单一同位素质量: 307.17567295
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cn1cnnn1
• InChI: InChI=1S/C13H21N7O2/c1-17(2)13(22)18-5-10-3-4-11(7-18)20(6-10)12(21)8-19-9-14-15-16-19/h9-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: ZFIVELDSMRDIEH-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(1H-tetrazol-1-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7709893
• LogD (pH = 7.4): -1.7709888
• Log P: -1.7709888
• 摩尔折射率: 91.8476 cm^3
• 极化性: 29.721647 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.44
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2