1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 662486
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)CSc1ccccc1
• InChI: InChI=1S/C20H30N2O3S/c1-15-8-21(9-16(2)25-15)10-17-11-22(12-18(17)13-23)20(24)14-26-19-6-4-3-5-7-19/h3-7,15-18,23H,8-14H2,1-2H3/t15-,16+,17-,18-/m1/s1
• InChIKey: VJJUGYYGXMWHRU-XMTFNYHQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(phenylthio)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1757215
• LogD (pH = 7.4): 0.5492691
• Log P: 1.0774174
• 摩尔折射率: 106.4476 cm^3
• 极化性: 41.745014 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6