N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase编号: 320979
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1cc(C)nc2c1cc(CC)cc2)C
• InChI: InChI=1S/C20H27N3O2/c1-5-14-7-8-17-15(10-14)16(9-13(3)21-17)20(24)22-18-11-23(4)12-19(18)25-6-2/h7-10,18-19H,5-6,11-12H2,1-4H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: KVDOUDFTGITTBV-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.240832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3798863
• LogD (pH = 7.4): 2.0911133
• Log P: 2.5710633
• 摩尔折射率: 99.3707 cm^3
• 极化性: 39.53947 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.78
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5