(2S,4R)-4-(5-methoxyfuran-2-amido)-N-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 502359
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2oc(cc2)OC)C1)Cc1c(ccs1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)c1ccc(o1)OC
• InChI: InChI=1S/C18H23N3O4S/c1-11-6-7-26-15(11)10-21-9-12(8-13(21)17(22)19-2)20-18(23)14-4-5-16(24-3)25-14/h4-7,12-13H,8-10H2,1-3H3,(H,19,22)(H,20,23)/t12-,13+/m1/s1
• InChIKey: IGTHYVUPJXSMNQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(5-methoxyfuran-2-amido)-N-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(5-methoxyfuran-2-amido)-N-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(5-methoxy-2-furoyl)amino]-N-methyl-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.028651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.02409508
• LogD (pH = 7.4): 1.1727654
• Log P: 1.2637239
• 摩尔折射率: 97.8187 cm^3
• 极化性: 37.54159 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6