(2S,4S)-N-ethyl-4-(2-hydroxybenzamido)-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 779963
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(O)cccc2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)c1ccccc1O
• InChI: InChI=1S/C20H25N3O4/c1-3-21-20(26)17-10-14(11-23(17)12-15-9-8-13(2)27-15)22-19(25)16-6-4-5-7-18(16)24/h4-9,14,17,24H,3,10-12H2,1-2H3,(H,21,26)(H,22,25)/t14-,17-/m0/s1
• InChIKey: MPGQJUDFJOYVRD-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-hydroxybenzamido)-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-hydroxybenzamido)-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(2-hydroxybenzoyl)amino]-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.19554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.94938934
• LogD (pH = 7.4): 1.7112391
• Log P: 1.7037176
• 摩尔折射率: 102.0503 cm^3
• 极化性: 38.75448 Å^3
• 极化表面积: 94.81 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: 3
• Log P: 1.5
• LOG S: -2.61
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 6