2-({[(3R,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 636812
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C19H34N4O2/c1-22(7-8-24)10-17-12-23(13-18(17)14-25)11-16-9-20-21-19(16)15-5-3-2-4-6-15/h9,15,17-18,24-25H,2-8,10-14H2,1H3,(H,20,21)/t17-,18-/m1/s1
• InChIKey: IXYKXTCOVDQALZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 14.641461
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1159124
• LogD (pH = 7.4): -1.4565632
• Log P: 0.82784283
• 摩尔折射率: 102.2449 cm^3
• 极化性: 39.35144 Å^3
• 极化表面积: 75.62 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: 3
• Log P: 1.11
• LOG S: -1.7
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 8