N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 388813
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H22FN3O2/c24-18-7-3-6-16-21(18)25-12-17(22(16)28)23(29)27-20-9-8-19(20)26-15-10-13-4-1-2-5-14(13)11-15/h1-7,12,15,19-20,26H,8-11H2,(H,25,28)(H,27,29)/t19-,20+/m1/s1
• InChIKey: RGAALRBUHCVNMZ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-8-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.128213
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.56307477
• LogD (pH = 7.4): 1.828154
• Log P: 1.9603753
• 摩尔折射率: 109.9815 cm^3
• 极化性: 41.17938 Å^3
• 极化表面积: 70.23 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: 3
• 质子供体: 3
• Log P: 3.41
• LOG S: -4.97
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4