1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 435747
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: N1(C(=O)CCn2nccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCn1cccn1)C
• InChI: InChI=1S/C15H26N4O3/c1-17(7-8-20)9-13-10-18(11-14(13)12-21)15(22)3-6-19-5-2-4-16-19/h2,4-5,13-14,20-21H,3,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: LEUZMTLWUKYZCQ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.079038
• LogD (pH = 7.4): -3.4842334
• Log P: -1.8793447
• 摩尔折射率: 95.5241 cm^3
• 极化性: 32.515057 Å^3
• 极化表面积: 81.83 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: 2
• Log P: -1.45
• LOG S: -1.54
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 8