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

• ChemBase编号: 824453
• 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)c2cocc2)C1)CC=C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1ccoc1)CC
• InChI: InChI=1S/C19H29N3O3/c1-5-21(6-2)19(24)17-11-16(12-22(17)9-7-14(3)4)20-18(23)15-8-10-25-13-15/h7-8,10,13,16-17H,5-6,9,11-12H2,1-4H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: BZERXLMYRBSFAJ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.48

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.135521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25982332
• LogD (pH = 7.4): 1.4664294
• Log P: 1.5598652
• 摩尔折射率: 99.1931 cm^3
• 极化性: 37.584682 Å^3
• 极化表面积: 65.79 Å^2