[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 684757
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H28N4O3S/c1-12-6-21(7-13(2)25-12)8-15-9-22(10-16(15)11-23)17(24)14-4-19-18(26-3)20-5-14/h4-5,12-13,15-16,23H,6-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
• InChIKey: AGMFOKHLDXFOEN-OCVGTWLNSA-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)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[2-(methylthio)pyrimidin-5-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8579087
• LogD (pH = 7.4): -0.15251635
• Log P: 0.32362652
• 摩尔折射率: 104.0819 cm^3
• 极化性: 39.806496 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.7
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5