(1R,3S,5S)-8-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 535422
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)17-19-5-6-22(17)10-12-7-16(21-20-12)18(25)23-13-3-4-14(23)9-15(24)8-13/h5-7,11,13-15,24H,3-4,8-10H2,1-2H3,(H,20,21)/t13-,14+,15+
• InChIKey: SNZWHZQYTJRLPW-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 9.488438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.040752638
• LogD (pH = 7.4): 0.77234703
• Log P: 0.9209309
• 摩尔折射率: 94.8346 cm^3
• 极化性: 35.681885 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.83
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4