3-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-5-amine

• ChemBase编号: 673003
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)cc([nH]n1)N
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N6O2/c1-10-14(11(2)25-21-10)9-22-6-12-3-4-13(8-22)23(7-12)17(24)15-5-16(18)20-19-15/h5,12-13H,3-4,6-9H2,1-2H3,(H3,18,19,20)/t12-,13+/m0/s1
• InChIKey: XZFGVEHDBDLIJH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-5-amine
• IUPAC传统名: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-pyrazol-3-amine
• 别名: 3-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.642723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.229462
• LogD (pH = 7.4): -0.4962559
• Log P: 0.05879335
• 摩尔折射率: 95.8662 cm^3
• 极化性: 35.072975 Å^3
• 极化表面积: 104.28 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.18
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 3