(2R,3R,6R)-3-(4-methylphenyl)-5-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 650503
• 分子式: C21H24N8O
• 平均质量: 404.46826
• 单一同位素质量: 404.20730743
• SMILES: N1(C(=O)c2c(n3nnnc3)n[nH]c2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C21H24N8O/c1-13-2-4-14(5-3-13)17-11-28(18-15-6-8-27(9-7-15)19(17)18)21(30)16-10-22-24-20(16)29-12-23-25-26-29/h2-5,10,12,15,17-19H,6-9,11H2,1H3,(H,22,24)/t17-,18+,19+/m0/s1
• InChIKey: WFCRAUNOOABOPS-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methylphenyl)-5-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methylphenyl)-5-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(4-methylphenyl)-5-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 12.964076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1079371
• LogD (pH = 7.4): 0.6599927
• Log P: 1.6577039
• 摩尔折射率: 115.9551 cm^3
• 极化性: 41.941307 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.85
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3