N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 865011
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1ccc[nH]1)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-23(5-2)20(26)18-11-15(22-19(25)17-7-6-10-21-17)12-24(18)13-16-9-8-14(3)27-16/h6-10,15,18,21H,4-5,11-13H2,1-3H3,(H,22,25)/t15-,18+/m1/s1
• InChIKey: PBCPTVNCTYYXGD-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-[(5-methyl-2-furyl)methyl]-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.791445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1511501
• LogD (pH = 7.4): 0.9688578
• Log P: 1.04254
• 摩尔折射率: 104.351 cm^3
• 极化性: 39.535538 Å^3
• 极化表面积: 81.58 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: 1.43
• LOG S: -3.14
• 极化表面积: 81.58 Å^2
• 可自由旋转的化学键: 7