(3S,4S)-4-[ethyl(methyl)amino]-1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 484850
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(CN2C[C@@H]([C@H](C2)O)N(CC)C)cc2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: CCN([C@H]1CN(C[C@@H]1O)Cc1cc2ccccc2nc1N1CCOCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-23(2)19-14-24(15-20(19)26)13-17-12-16-6-4-5-7-18(16)22-21(17)25-8-10-27-11-9-25/h4-7,12,19-20,26H,3,8-11,13-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: DQLWYDXDHIJRJW-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[ethyl(methyl)amino]-1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[ethyl(methyl)amino]-1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[ethyl(methyl)amino]-1-{[2-(4-morpholinyl)-3-quinolinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.185611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2025315
• LogD (pH = 7.4): 0.34247214
• Log P: 2.189658
• 摩尔折射率: 108.77 cm^3
• 极化性: 43.093983 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -0.47
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 5