N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 845686
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H26N2O2/c1-12-8-9-18-16(10-12)19(13(2)14(3)21-18)20(23)22-17-7-5-6-15(17)11-24-4/h8-10,15,17H,5-7,11H2,1-4H3,(H,22,23)/t15-,17-/m1/s1
• InChIKey: ZSCJEIOKROQNQQ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.610192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3180215
• LogD (pH = 7.4): 3.3309417
• Log P: 3.331109
• 摩尔折射率: 96.0942 cm^3
• 极化性: 37.936886 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.36
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4