4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2,3,6-trimethylquinoline

• ChemBase编号: 333239
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N2CC(CC2)COC)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: COCC1CCN(C1)C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H24N2O2/c1-12-5-6-17-16(9-12)18(13(2)14(3)20-17)19(22)21-8-7-15(10-21)11-23-4/h5-6,9,15H,7-8,10-11H2,1-4H3
• InChIKey: FSIICMSMRMGCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2,3,6-trimethylquinoline
• IUPAC传统名: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2,3,6-trimethylquinoline
• 别名: 4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2,3,6-trimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5938196
• LogD (pH = 7.4): 2.6057267
• Log P: 2.6058807
• 摩尔折射率: 92.1187 cm^3
• 极化性: 36.091953 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 1.77
• LOG S: -2.99
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3