3,3-dimethyl-1-[(3S,4R)-1-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 775521
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2[nH]c3c(c(=O)c2)cccc3)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)14-10-24(11-17(14)22-20(27)23(3)4)19(26)16-9-18(25)13-7-5-6-8-15(13)21-16/h5-9,12,14,17H,10-11H2,1-4H3,(H,21,25)(H,22,27)/t14-,17+/m0/s1
• InChIKey: HWFAVYPTAYDWGD-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(4-oxo-1H-quinoline-2-carbonyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(4-oxo-1,4-dihydro-2-quinolinyl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 8.284259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5120641
• LogD (pH = 7.4): 1.4622723
• Log P: 1.5127486
• 摩尔折射率: 105.9359 cm^3
• 极化性: 39.1692 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.66
• LOG S: -4.17
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3