2,3,6-trimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]quinoline-4-carboxamide

• ChemBase编号: 548931
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-13-6-7-17-16(10-13)20(14(2)15(3)22-17)21(25)23-18-11-26-12-19(18)24-8-4-5-9-24/h6-7,10,18-19H,4-5,8-9,11-12H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
• InChIKey: LPVNJCJUGULMSL-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.560447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2352713
• LogD (pH = 7.4): 2.006713
• Log P: 2.6889055
• 摩尔折射率: 102.6033 cm^3
• 极化性: 40.571217 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3