(3S,4S)-4-(propan-2-yloxy)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 692409
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1ccc(o1)CSc1ncccn1)C
• InChI: InChI=1S/C17H21N3O4S/c1-11(2)23-15-9-20(8-13(15)21)16(22)14-5-4-12(24-14)10-25-17-18-6-3-7-19-17/h3-7,11,13,15,21H,8-10H2,1-2H3/t13-,15-/m0/s1
• InChIKey: GUYABLFSJZHEGG-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yloxy)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0840123
• LogD (pH = 7.4): 1.0840801
• Log P: 1.0840812
• 摩尔折射率: 95.2578 cm^3
• 极化性: 36.301395 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.67
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6