N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 663734
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ccncc2)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1ccncc1)CC
• InChI: InChI=1S/C20H30N4O2/c1-3-23(4-2)20(26)18-13-16(14-24(18)17-7-5-6-8-17)22-19(25)15-9-11-21-12-10-15/h9-12,16-18H,3-8,13-14H2,1-2H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: KAHVZUZOQCALML-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-{(3R,5S)-1-cyclopentyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.255715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.10393
• LogD (pH = 7.4): 0.6336615
• Log P: 1.195403
• 摩尔折射率: 101.8178 cm^3
• 极化性: 39.325073 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6