(2S)-1-{[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 716027
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1cc1c(c2)OCO1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C23H23N3O3/c1-14-4-2-5-15(8-14)22-17(12-26-7-3-6-19(26)23(24)27)9-16-10-20-21(29-13-28-20)11-18(16)25-22/h2,4-5,8-11,19H,3,6-7,12-13H2,1H3,(H2,24,27)/t19-/m0/s1
• InChIKey: UMORHQFHLXEAKR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[6-(3-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.717012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1501306
• LogD (pH = 7.4): 2.9022102
• Log P: 3.5308223
• 摩尔折射率: 109.2874 cm^3
• 极化性: 45.200253 Å^3
• 极化表面积: 77.68 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: 1
• Log P: 2.74
• LOG S: -4.38
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4