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

• ChemBase编号: 674607
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H22N6O/c25-17(16-8-15(21-22-16)13-3-4-13)24-10-12-2-5-14(24)11-23(9-12)18-19-6-1-7-20-18/h1,6-8,12-14H,2-5,9-11H2,(H,21,22)/t12-,14+/m0/s1
• InChIKey: JSLYHDHQYBNXGN-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4679203
• LogD (pH = 7.4): 1.4679565
• Log P: 1.4701914
• 摩尔折射率: 95.4657 cm^3
• 极化性: 35.099216 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3