[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 397999
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)c2c(nccc2)SC)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)c1cccnc1SC
• InChI: InChI=1S/C19H29N3O3S/c1-13-7-21(8-14(2)25-13)9-15-10-22(11-16(15)12-23)19(24)17-5-4-6-20-18(17)26-3/h4-6,13-16,23H,7-12H2,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: HPMRHZKZAXUYJL-QKPAOTATSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[2-(methylthio)pyridin-3-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2465372
• LogD (pH = 7.4): 0.46200055
• Log P: 0.94513595
• 摩尔折射率: 105.6282 cm^3
• 极化性: 40.661247 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 0.0
• LOG S: -3.28
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5