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

• ChemBase编号: 366498
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C16H20N2O3S/c1-10-3-5-14(20-10)12-7-18(8-13(12)17)16(19)15-6-4-11(21-15)9-22-2/h3-6,12-13H,7-9,17H2,1-2H3/t12-,13-/m0/s1
• InChIKey: MTMHIKNNTRRMKM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7294655
• LogD (pH = 7.4): -0.2592431
• Log P: 1.0959326
• 摩尔折射率: 87.2093 cm^3
• 极化性: 33.18644 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.72
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 4