(1R,5S)-6-methyl-N-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 686298
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2C[C@@H]3C(=O)N([C@H](C2)CC3)C)c(cc1)C
• Canonical SMILES: Cn1nnc(n1)c1ccc(c(c1)NC(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C)C
• InChI: InChI=1S/C18H23N7O2/c1-11-4-5-12(16-20-22-24(3)21-16)8-15(11)19-18(27)25-9-13-6-7-14(10-25)23(2)17(13)26/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,19,27)/t13-,14+/m1/s1
• InChIKey: SKUXZNQNOWXOHU-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.242699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9891909
• LogD (pH = 7.4): 1.9891905
• Log P: 1.989191
• 摩尔折射率: 124.5552 cm^3
• 极化性: 37.88348 Å^3
• 极化表面积: 96.25 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: 1
• Log P: 0.61
• LOG S: -2.41
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2