[(2S,4R)-4-(dimethylamino)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 712423
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)CSc1ncccn1)N(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-20(2)12-8-13(10-22)21(9-12)16(23)15-5-4-14(24-15)11-25-17-18-6-3-7-19-17/h3-7,12-13,22H,8-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SXGMNBLVDKGSSM-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl]methanol
• 别名: ((2S,4R)-4-(dimethylamino)-1-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.090891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4384975
• LogD (pH = 7.4): -0.68704724
• Log P: 0.43627796
• 摩尔折射率: 97.9314 cm^3
• 极化性: 37.104103 Å^3
• 极化表面积: 82.7 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: 0.18
• LOG S: -3.31
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6