(1S,5R)-3-(pyrimidin-2-yl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 840012
• 分子式: C16H18N10O
• 平均质量: 366.38052
• 单一同位素质量: 366.16650525
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H18N10O/c27-15(13-6-19-21-14(13)26-10-20-22-23-26)25-8-11-2-3-12(25)9-24(7-11)16-17-4-1-5-18-16/h1,4-6,10-12H,2-3,7-9H2,(H,19,21)/t11-,12+/m0/s1
• InChIKey: PCPNWRQLFUVWBH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrimidin-2-yl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrimidin-2-yl)-6-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyrimidinyl)-6-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.26873463
• LogD (pH = 7.4): 0.27087712
• Log P: 0.2709057
• 摩尔折射率: 100.8459 cm^3
• 极化性: 35.15396 Å^3
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.968843

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.56
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 3