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

• ChemBase编号: 617159
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H30N2O4S/c1-13-6-20(7-14(2)24-13)8-15-9-21(10-16(15)11-22)19(23)18-5-4-17(25-18)12-26-3/h4-5,13-16,22H,6-12H2,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: PATABFFCEQFGDR-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-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5117743
• LogD (pH = 7.4): 0.18307778
• Log P: 0.6355029
• 摩尔折射率: 104.6306 cm^3
• 极化性: 40.284473 Å^3
• 极化表面积: 66.15 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: 0.3
• LOG S: -3.56
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6