2-[(3S,4R)-4-amino-1-(6-ethyl-2-methylquinoline-4-carbonyl)pyrrolidin-3-yl]ethan-1-ol

• ChemBase编号: 828346
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C19H25N3O2/c1-3-13-4-5-18-15(9-13)16(8-12(2)21-18)19(24)22-10-14(6-7-23)17(20)11-22/h4-5,8-9,14,17,23H,3,6-7,10-11,20H2,1-2H3/t14-,17-/m0/s1
• InChIKey: JIOBYEXWNCXAAM-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-(6-ethyl-2-methylquinoline-4-carbonyl)pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-(6-ethyl-2-methylquinoline-4-carbonyl)pyrrolidin-3-yl]ethanol
• 别名: 2-{(3S*,4R*)-4-amino-1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-3-pyrrolidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7805223
• LogD (pH = 7.4): -0.546493
• Log P: 1.1566848
• 摩尔折射率: 94.5473 cm^3
• 极化性: 37.62072 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 0.56
• LOG S: -2.07
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4