N-[(3S,4R)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 712738
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(c2nc3c(cc2CO)cccc3C)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: OCc1cc2cccc(c2nc1N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-12(2)17-9-23(10-18(17)21-14(4)25)20-16(11-24)8-15-7-5-6-13(3)19(15)22-20/h5-8,12,17-18,24H,9-11H2,1-4H3,(H,21,25)/t17-,18+/m0/s1
• InChIKey: LDJJBBAWCYMPOO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.65327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5054138
• LogD (pH = 7.4): 2.756053
• Log P: 2.7604494
• 摩尔折射率: 100.1047 cm^3
• 极化性: 39.357933 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.36
• LOG S: -2.85
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4