N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 378885
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(C(=O)N[C@@H]3[C@H](CNC3)OC)cc(nc1c(cc(c2)C)C)C
• Canonical SMILES: CO[C@H]1CNC[C@@H]1NC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C18H23N3O2/c1-10-5-11(2)17-13(6-10)14(7-12(3)20-17)18(22)21-15-8-19-9-16(15)23-4/h5-7,15-16,19H,8-9H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: IIUAKECYMGTAHZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[(3S,4S)-4-methoxy-3-pyrrolidinyl]-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.428347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2903086
• LogD (pH = 7.4): -0.25957125
• Log P: 1.90006
• 摩尔折射率: 89.7676 cm^3
• 极化性: 35.772762 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 1.69
• LOG S: -2.93
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3