1-{4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 709172
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H28N2O4/c1-14(24)15-2-4-16(5-3-15)20(26)22-11-17(18(12-22)13-23)10-21-8-6-19(25)7-9-21/h2-5,17-19,23,25H,6-13H2,1H3/t17-,18-/m1/s1
• InChIKey: HIYVDILFEPRVPP-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8812268
• LogD (pH = 7.4): -2.203212
• Log P: -0.79880875
• 摩尔折射率: 100.9277 cm^3
• 极化性: 38.475018 Å^3
• 极化表面积: 81.08 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: 2
• Log P: -1.31
• LOG S: -2.02
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5