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

• ChemBase编号: 559334
• 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)NC(C)C)C[C@@H](NC(=O)c2n(ccc2)C)C1)Cc1oc(cc1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1cccn1C)C
• InChI: InChI=1S/C20H28N4O3/c1-13(2)21-20(26)18-10-15(22-19(25)17-6-5-9-23(17)4)11-24(18)12-16-8-7-14(3)27-16/h5-9,13,15,18H,10-12H2,1-4H3,(H,21,26)(H,22,25)/t15-,18+/m1/s1
• InChIKey: UUSYBLBXLWOUCF-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,5S)-1-[(5-methylfuran-2-yl)methyl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: (4R)-N-isopropyl-1-[(5-methyl-2-furyl)methyl]-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.010525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11287795
• LogD (pH = 7.4): 1.056758
• Log P: 1.102307
• 摩尔折射率: 104.0212 cm^3
• 极化性: 39.45609 Å^3
• 极化表面积: 79.51 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: 1.26
• LOG S: -2.99
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 6