7-chloro-N-[(3R,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-4-hydroxyquinoline-3-carboxamide

• ChemBase编号: 511244
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)NCC)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-3-20-18(26)15-7-11(9-23(15)2)22-17(25)13-8-21-14-6-10(19)4-5-12(14)16(13)24/h4-6,8,11,15H,3,7,9H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)/t11-,15+/m1/s1
• InChIKey: CWDSONFIHSFKKC-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[(3R,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-4-hydroxyquinoline-3-carboxamide
• IUPAC传统名: 7-chloro-N-[(3R,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-4-hydroxyquinoline-3-carboxamide
• 别名: 7-chloro-N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-4-hydroxyquinoline-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.942316
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5295276
• LogD (pH = 7.4): 1.4889371
• Log P: 1.5860236
• 摩尔折射率: 98.6232 cm^3
• 极化性: 39.010418 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.44
• LOG S: -4.03
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4