1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 468336
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C20H28N2O3/c1-15(24)18-7-3-4-8-19(18)20(25)22-12-16(17(13-22)14-23)11-21-9-5-2-6-10-21/h3-4,7-8,16-17,23H,2,5-6,9-14H2,1H3/t16-,17-/m1/s1
• InChIKey: SMXOUEPGBKGCTE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.146413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1995807
• LogD (pH = 7.4): -0.46230438
• Log P: 0.73349774
• 摩尔折射率: 99.3454 cm^3
• 极化性: 37.843037 Å^3
• 极化表面积: 60.85 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: -0.45
• LOG S: -2.64
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5