N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-fluoro-4-hydroxyquinoline-3-carboxamide

• ChemBase编号: 411212
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CC)C(=O)NCC)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C19H23FN4O3/c1-3-21-19(27)16-8-12(10-24(16)4-2)23-18(26)14-9-22-15-6-5-11(20)7-13(15)17(14)25/h5-7,9,12,16H,3-4,8,10H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)/t12-,16-/m0/s1
• InChIKey: TWNMBULCBMLNGT-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-fluoro-4-hydroxyquinoline-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-fluoro-4-hydroxyquinoline-3-carboxamide
• 别名: N-{(3S,5S)-1-ethyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-6-fluoro-4-hydroxyquinoline-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.951975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20003979
• LogD (pH = 7.4): 1.3275379
• Log P: 1.4814888
• 摩尔折射率: 98.7834 cm^3
• 极化性: 38.64315 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.88
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5