(2S,4R)-N-ethyl-4-(2-methylfuran-3-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 860040
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(occ2)C)C1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C18H23N3O3S/c1-3-19-18(23)16-9-13(10-21(16)11-14-5-4-8-25-14)20-17(22)15-6-7-24-12(15)2/h4-8,13,16H,3,9-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,16+/m1/s1
• InChIKey: QNKFXQDQQGNJEK-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-methylfuran-3-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-methylfuran-3-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(2-methyl-3-furoyl)amino]-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.414071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36087477
• LogD (pH = 7.4): 1.3965101
• Log P: 1.455051
• 摩尔折射率: 97.0818 cm^3
• 极化性: 36.828587 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.72
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6