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

• ChemBase编号: 571352
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2c(nc3c(c2)cc(cc3)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)c1cc2cc(C)ccc2nc1C)C
• InChI: InChI=1S/C19H24N2O3/c1-11(2)24-18-10-21(9-17(18)22)19(23)15-8-14-7-12(3)5-6-16(14)20-13(15)4/h5-8,11,17-18,22H,9-10H2,1-4H3/t17-,18-/m0/s1
• InChIKey: PQBNSFZMRCOAEB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,6-dimethylquinoline-3-carbonyl)-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,6-dimethylquinoline-3-carbonyl)-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2,6-dimethylquinolin-3-yl)carbonyl]-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.7703285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0426655
• LogD (pH = 7.4): 2.0578024
• Log P: 2.0579991
• 摩尔折射率: 92.3584 cm^3
• 极化性: 36.775703 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: 2.75
• LOG S: -3.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3