1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 712328
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)Cn2nccc2C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C17H28N4O2/c1-14-5-6-18-21(14)12-17(23)20-10-15(16(11-20)13-22)9-19-7-3-2-4-8-19/h5-6,15-16,22H,2-4,7-13H2,1H3/t15-,16-/m1/s1
• InChIKey: FPWNWCGLULNWNP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7094636
• LogD (pH = 7.4): -2.2952442
• Log P: -0.37632796
• 摩尔折射率: 101.8241 cm^3
• 极化性: 34.74492 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.96
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5