(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-amido)-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 790827
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc3c(OCC3)cc2)C1)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H29N3O3/c1-4-22-21(26)18-12-17(13-24(18)9-7-14(2)3)23-20(25)16-5-6-19-15(11-16)8-10-27-19/h5-7,11,17-18H,4,8-10,12-13H2,1-3H3,(H,22,26)(H,23,25)/t17-,18-/m0/s1
• InChIKey: AXGNHXFZGNZSME-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-amido)-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-amido)-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,3-dihydro-1-benzofuran-5-ylcarbonyl)amino]-N-ethyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.938881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4567391
• LogD (pH = 7.4): 1.6349446
• Log P: 1.7213529
• 摩尔折射率: 106.8072 cm^3
• 极化性: 40.577255 Å^3
• 极化表面积: 70.67 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: 2.03
• LOG S: -3.64
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6