N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 654655
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(c(C(=O)N[C@@H]3[C@H](CN(C3)CC)OC)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cc(C)nc2c1ccc(c2C)C)CC
• InChI: InChI=1S/C20H27N3O2/c1-6-23-10-17(18(11-23)25-5)22-20(24)16-9-13(3)21-19-14(4)12(2)7-8-15(16)19/h7-9,17-18H,6,10-11H2,1-5H3,(H,22,24)/t17-,18-/m0/s1
• InChIKey: HMLYPWLGQHEIFY-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-[(3S*,4S*)-1-ethyl-4-methoxy-3-pyrrolidinyl]-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.356513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22127032
• LogD (pH = 7.4): 1.9857624
• Log P: 2.639916
• 摩尔折射率: 99.8109 cm^3
• 极化性: 39.46134 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: 2.38
• LOG S: -3.72
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4