(1R,3S,5S)-8-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 695358
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c25-17-10-15-5-6-16(11-17)24(15)20(26)18-9-14(21-22-18)12-23-8-7-13-3-1-2-4-19(13)23/h1-4,7-9,15-17,25H,5-6,10-12H2,(H,21,22)/t15-,16+,17+
• InChIKey: NMKPSDXXXDHIAB-FVQHAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.536544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.771534
• LogD (pH = 7.4): 1.7684938
• Log P: 1.771576
• 摩尔折射率: 99.3242 cm^3
• 极化性: 38.584183 Å^3
• 极化表面积: 74.15 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: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.35
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3