N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-3-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 711640
• 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)N(CC)CC)C[C@@H](NC(=O)c2c[nH]cc2)C1)C(=O)c1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccoc1)NC(=O)c1cc[nH]c1)CC
• InChI: InChI=1S/C19H24N4O4/c1-3-22(4-2)19(26)16-9-15(21-17(24)13-5-7-20-10-13)11-23(16)18(25)14-6-8-27-12-14/h5-8,10,12,15-16,20H,3-4,9,11H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: ZTYGNHLBXGWCHM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-3-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-3-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: (4R)-N,N-diethyl-1-(3-furoyl)-4-[(1H-pyrrol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.726433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35957187
• LogD (pH = 7.4): 0.35957178
• Log P: 0.359572
• 摩尔折射率: 99.7754 cm^3
• 极化性: 37.303696 Å^3
• 极化表面积: 98.65 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: -0.52
• LOG S: -2.78
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 6