(2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 824861
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cocc2)C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccoc1
• InChI: InChI=1S/C19H27N3O4/c1-4-7-8-17(23)22-12-15(20-18(24)14-9-10-26-13-14)11-16(22)19(25)21(5-2)6-3/h4,7,9-10,13,15-16H,5-6,8,11-12H2,1-3H3,(H,20,24)/b7-4+/t15-,16+/m1/s1
• InChIKey: FXBZQPOWHPOGTN-YFWHOBGESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-(3-furoylamino)-1-[(3E)-pent-3-enoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.135298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6532649
• LogD (pH = 7.4): 0.6532649
• Log P: 0.65326494
• 摩尔折射率: 99.2916 cm^3
• 极化性: 37.30629 Å^3
• 极化表面积: 82.86 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: 1.19
• LOG S: -2.85
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7