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

• ChemBase编号: 586642
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)Cn1cnnn1
• InChI: InChI=1S/C16H23N7O2/c1-11-15(12(2)25-18-11)8-21-5-13-3-4-14(7-21)23(6-13)16(24)9-22-10-17-19-20-22/h10,13-14H,3-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FBTQHDHZVACDJD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1567132
• LogD (pH = 7.4): -1.3928064
• Log P: -0.69173974
• 摩尔折射率: 104.9021 cm^3
• 极化性: 34.279915 Å^3
• 极化表面积: 93.18 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: 7
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.05
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 4