N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]quinoline-4-carboxamide

• ChemBase编号: 352690
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(c1c2c(ncc1)cccc2)N[C@H]1C[C@@H](C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CC[C@H](C1)NC(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c24-19(17-9-10-21-18-6-2-1-5-16(17)18)22-15-8-7-14(13-15)20(25)23-11-3-4-12-23/h1-2,5-6,9-10,14-15H,3-4,7-8,11-13H2,(H,22,24)/t14-,15+/m0/s1
• InChIKey: MPIAZARCOBGQFB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]quinoline-4-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]quinoline-4-carboxamide
• 别名: N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.105381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8279649
• LogD (pH = 7.4): 1.8288587
• Log P: 1.8288702
• 摩尔折射率: 95.7641 cm^3
• 极化性: 37.947147 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.02
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3