N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 656897
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C[C@H](NC(=O)c2c3c(nc(c2)C)ccc(c3)C)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cc(C)nc2c1cc(C)cc2)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-12(2)23-10-18(19(11-23)25-5)22-20(24)16-9-14(4)21-17-7-6-13(3)8-15(16)17/h6-9,12,18-19H,10-11H2,1-5H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: ZKEBPTXDPGQCNA-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.256022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10037267
• LogD (pH = 7.4): 1.6780912
• Log P: 2.5430696
• 摩尔折射率: 99.1885 cm^3
• 极化性: 39.54019 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: 2.26
• LOG S: -3.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4