N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 602106
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2C(=O)N(CC(=O)N(C)C)[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C18H23N7O2/c1-22(2)16(26)12-24-15-9-8-13(17(24)27)10-23(11-15)18-19-20-21-25(18)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: GXBGRRZICXMEDQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(1-phenyl-1H-tetrazol-5-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.67902637
• LogD (pH = 7.4): 0.6790266
• Log P: 0.6790266
• 摩尔折射率: 102.1397 cm^3
• 极化性: 38.044815 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.21
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4