methyl 4-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 776125
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1[C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1c[nH]nc1C(=O)OC
• InChI: InChI=1S/C20H25N3O3/c1-25-18-7-3-13(4-8-18)14-9-16-5-6-17(10-14)23(16)12-15-11-21-22-19(15)20(24)26-2/h3-4,7-8,11,14,16-17H,5-6,9-10,12H2,1-2H3,(H,21,22)/t14-,16+,17-
• InChIKey: KSMKKSVZMCSLHI-ACHSLPGTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.975688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5280198
• LogD (pH = 7.4): 2.2961159
• Log P: 2.955439
• 摩尔折射率: 100.0716 cm^3
• 极化性: 38.406425 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.53
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6