N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 474755
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)c2occc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2c[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccco1)NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C17H20N4O4/c1-2-19-16(23)13-8-12(20-15(22)11-5-6-18-9-11)10-21(13)17(24)14-4-3-7-25-14/h3-7,9,12-13,18H,2,8,10H2,1H3,(H,19,23)(H,20,22)/t12-,13+/m1/s1
• InChIKey: CKTOSNRCOSOQBP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: (4R)-N-ethyl-1-(2-furoyl)-4-[(1H-pyrrol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.687828
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.300911
• LogD (pH = 7.4): -0.30091113
• Log P: -0.3009109
• 摩尔折射率: 90.0076 cm^3
• 极化性: 33.650433 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.19
• LOG S: -2.0
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5