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

• ChemBase编号: 659132
• 分子式: C15H28N2O3S
• 平均质量: 316.45942
• 单一同位素质量: 316.18206377
• SMILES: N1(C(=O)CSC)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C15H28N2O3S/c1-11-4-16(5-12(2)20-11)6-13-7-17(8-14(13)9-18)15(19)10-21-3/h11-14,18H,4-10H2,1-3H3/t11-,12+,13-,14-/m1/s1
• InChIKey: JMZSBFOZBWITRJ-XJFOESAGSA-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-(methylsulfanyl)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-(methylsulfanyl)ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-[(methylthio)acetyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.553605
• LogD (pH = 7.4): -0.8286144
• Log P: -0.3004661
• 摩尔折射率: 86.5224 cm^3
• 极化性: 34.024975 Å^3
• 极化表面积: 53.01 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: -0.08
• LOG S: -2.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5