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

• ChemBase编号: 352671
• 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)c2c([nH]cc2)C)C1)Cc1occc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccco1)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-23(5-2)20(26)18-11-15(12-24(18)13-16-7-6-10-27-16)22-19(25)17-8-9-21-14(17)3/h6-10,15,18,21H,4-5,11-13H2,1-3H3,(H,22,25)/t15-,18+/m1/s1
• InChIKey: BNILQLMABFOMJM-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• 别名: (4R)-N,N-diethyl-1-(2-furylmethyl)-4-{[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.040135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.009475812
• LogD (pH = 7.4): 1.0613488
• Log P: 1.1225388
• 摩尔折射率: 104.4735 cm^3
• 极化性: 39.53372 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: 0.53
• LOG S: -2.37
• 极化表面积: 81.58 Å^2
• 可自由旋转的化学键: 7