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

• ChemBase编号: 342990
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)CSc2ncccc2)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)CSc1ccccn1
• InChI: InChI=1S/C19H29N3O3S/c1-14-7-21(8-15(2)25-14)9-16-10-22(11-17(16)12-23)19(24)13-26-18-5-3-4-6-20-18/h3-6,14-17,23H,7-13H2,1-2H3/t14-,15+,16-,17-/m1/s1
• InChIKey: BFGYVPOEDISXCP-YYIAUSFCSA-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-(pyridin-2-ylsulfanyl)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-(pyridin-2-ylsulfanyl)ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(pyridin-2-ylthio)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8017837
• LogD (pH = 7.4): -0.07398181
• Log P: 0.45420247
• 摩尔折射率: 104.6042 cm^3
• 极化性: 40.87178 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.37
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6