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

• ChemBase编号: 372893
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(nnnc1C)CC(=O)N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)Cn1nnnc1C
• InChI: InChI=1S/C17H25N7O2/c1-11-16(12(2)26-19-11)9-22-6-14-4-5-15(8-22)23(7-14)17(25)10-24-13(3)18-20-21-24/h14-15H,4-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: YQMMNQAEONSDND-LSDHHAIUSA-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-(5-methyl-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-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(5-methyl-1H-tetrazol-1-yl)acetyl]-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): -3.033649
• LogD (pH = 7.4): -1.2697417
• Log P: -0.568675
• 摩尔折射率: 109.3428 cm^3
• 极化性: 36.032448 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: -0.25
• LOG S: -2.92
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 4