(3S,4S)-4-(propan-2-yloxy)-1-(2,6,8-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 347927
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cc(C)nc2c1cc(C)cc2C)C
• InChI: InChI=1S/C20H26N2O3/c1-11(2)25-18-10-22(9-17(18)23)20(24)16-8-14(5)21-19-13(4)6-12(3)7-15(16)19/h6-8,11,17-18,23H,9-10H2,1-5H3/t17-,18-/m0/s1
• InChIKey: PCHXXCBQWKTJLJ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yloxy)-1-(2,6,8-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-(2,6,8-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-[(2,6,8-trimethylquinolin-4-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5664358
• LogD (pH = 7.4): 2.5713573
• Log P: 2.5714204
• 摩尔折射率: 97.3996 cm^3
• 极化性: 38.542496 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 3.25
• LOG S: -4.48
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3