1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 600232
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• InChI: InChI=1S/C20H30N2O3S/c1-26-19-4-2-15(3-5-19)10-20(25)22-12-16(17(13-22)14-23)11-21-8-6-18(24)7-9-21/h2-5,16-18,23-24H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: JFFDIBUJRWYONX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 1-[((3R*,4R*)-4-(hydroxymethyl)-1-{[4-(methylthio)phenyl]acetyl}pyrrolidin-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8524675
• LogD (pH = 7.4): -1.1869305
• Log P: 0.2519262
• 摩尔折射率: 107.3352 cm^3
• 极化性: 41.667015 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.53
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6