N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 453529
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-24-17-11-22(4)10-16(17)21-19(23)15-9-13(3)20-18-12(2)7-6-8-14(15)18/h6-9,16-17H,5,10-11H2,1-4H3,(H,21,23)/t16-,17-/m0/s1
• InChIKey: VERPCEYITWMSGU-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.302636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06628368
• LogD (pH = 7.4): 1.6447461
• Log P: 2.1264946
• 摩尔折射率: 94.7697 cm^3
• 极化性: 37.697033 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.23
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4