2-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-4-oxo-1,4-dihydroquinoline-6-carboxamide

• ChemBase编号: 477723
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C(=O)N)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1cc(=O)c2c([nH]1)ccc(c2)C(=O)N
• InChI: InChI=1S/C20H26N4O3/c1-11(2)16-9-24(10-18(16)22-12(3)25)8-14-7-19(26)15-6-13(20(21)27)4-5-17(15)23-14/h4-7,11,16,18H,8-10H2,1-3H3,(H2,21,27)(H,22,25)(H,23,26)/t16-,18+/m0/s1
• InChIKey: RGVIDVMJYBCUML-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-4-oxo-1,4-dihydroquinoline-6-carboxamide
• IUPAC传统名: 2-{[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]methyl}-4-oxo-1H-quinoline-6-carboxamide
• 别名: 2-{[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-4-oxo-1,4-dihydro-6-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.99929
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3776712
• LogD (pH = 7.4): 0.3359998
• Log P: 0.8454555
• 摩尔折射率: 106.7129 cm^3
• 极化性: 39.33789 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.16
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 5