[(3R,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 613996
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1)C
• InChI: InChI=1S/C20H34N4O3/c1-3-27-10-9-24-19(11-16(2)21-24)20(26)23-13-17(18(14-23)15-25)12-22-7-5-4-6-8-22/h11,17-18,25H,3-10,12-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: DWYSGCGSSNSWCO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3644793
• LogD (pH = 7.4): -1.943569
• Log P: -0.035085957
• 摩尔折射率: 118.1071 cm^3
• 极化性: 40.681892 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.77
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8