(2S,4S)-N,N-diethyl-4-(furan-2-amido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 471608
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2occc2)C1)CC=C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1ccco1)CC
• InChI: InChI=1S/C19H29N3O3/c1-5-21(6-2)19(24)16-12-15(13-22(16)10-9-14(3)4)20-18(23)17-8-7-11-25-17/h7-9,11,15-16H,5-6,10,12-13H2,1-4H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: RSANDEOLYFCGNP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(furan-2-amido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(furan-2-amido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-(2-furoylamino)-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.121983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2660447
• LogD (pH = 7.4): 1.4027461
• Log P: 1.4798663
• 摩尔折射率: 99.0706 cm^3
• 极化性: 37.588116 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.4
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7