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

• ChemBase编号: 588769
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)Cn2nccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C15H24N4O3/c20-12-14-10-18(15(21)11-19-3-1-2-16-19)9-13(14)8-17-4-6-22-7-5-17/h1-3,13-14,20H,4-12H2/t13-,14-/m1/s1
• InChIKey: GYKGTOOBQDGKHM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(pyrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(1H-pyrazol-1-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.298044
• LogD (pH = 7.4): -1.8383192
• Log P: -1.6447558
• 摩尔折射率: 93.6069 cm^3
• 极化性: 31.867538 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.38
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5