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

• ChemBase编号: 439107
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N[C@@H]1[C@H](CNC1)OC
• Canonical SMILES: CO[C@H]1CNC[C@@H]1NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C17H21N3O2/c1-10-4-5-14-12(6-10)13(7-11(2)19-14)17(21)20-15-8-18-9-16(15)22-3/h4-7,15-16,18H,8-9H2,1-3H3,(H,20,21)/t15-,16-/m0/s1
• InChIKey: DRGSSFINYRDZBG-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8037822
• LogD (pH = 7.4): -0.77299327
• Log P: 1.3866386
• 摩尔折射率: 84.7264 cm^3
• 极化性: 34.00698 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: 1.23
• LOG S: -2.43
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3