(3S,4S)-4-[(2-hydroxyethyl)(methyl)amino]-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 491765
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccccc2)C[C@@H]([C@H](C1)O)N(CCO)C
• Canonical SMILES: OCCN([C@H]1CN(C[C@@H]1O)C(=O)c1ccc(o1)CSc1ccccc1)C
• InChI: InChI=1S/C19H24N2O4S/c1-20(9-10-22)16-11-21(12-17(16)23)19(24)18-8-7-14(25-18)13-26-15-5-3-2-4-6-15/h2-8,16-17,22-23H,9-13H2,1H3/t16-,17-/m0/s1
• InChIKey: VJKPBAMEQYKTJT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(2-hydroxyethyl)(methyl)amino]-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(2-hydroxyethyl)(methyl)amino]-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[(2-hydroxyethyl)(methyl)amino]-1-{5-[(phenylthio)methyl]-2-furoyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.149547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5604793
• LogD (pH = 7.4): 0.20627
• Log P: 0.9309405
• 摩尔折射率: 102.748 cm^3
• 极化性: 39.458187 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.38
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7