(2S,4S)-N-ethyl-4-(furan-3-amido)-1-[3-(1H-pyrrol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 480124
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cocc2)C1)C(=O)CCn1cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCn1cccc1)NC(=O)c1ccoc1
• InChI: InChI=1S/C19H24N4O4/c1-2-20-19(26)16-11-15(21-18(25)14-6-10-27-13-14)12-23(16)17(24)5-9-22-7-3-4-8-22/h3-4,6-8,10,13,15-16H,2,5,9,11-12H2,1H3,(H,20,26)(H,21,25)/t15-,16-/m0/s1
• InChIKey: ZIEKSCHEMBPDCW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-[3-(1H-pyrrol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-[3-(pyrrol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(3-furoylamino)-1-[3-(1H-pyrrol-1-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.076675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.060177118
• LogD (pH = 7.4): 0.060177095
• Log P: 0.060177177
• 摩尔折射率: 98.5546 cm^3
• 极化性: 37.507607 Å^3
• 极化表面积: 96.58 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: 2
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 7