N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 822872
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccncc2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H24N4O3/c1-3-21-19(25)17-10-15(22-18(24)14-6-8-20-9-7-14)11-23(17)12-16-5-4-13(2)26-16/h4-9,15,17H,3,10-12H2,1-2H3,(H,21,25)(H,22,24)/t15-,17-/m0/s1
• InChIKey: GXENTWCVOOWWFO-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(5-methyl-2-furyl)methyl]pyrrolidin-3-yl}isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.146136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61456865
• LogD (pH = 7.4): 0.21181247
• Log P: 0.24449822
• 摩尔折射率: 97.9125 cm^3
• 极化性: 37.248333 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.02
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6