(3R,4S)-4-[ethyl({[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl})amino]oxolan-3-ol

• ChemBase编号: 606115
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(CN([C@@H]2[C@@H](O)COC2)CC)cc2c(n1)cc(cc2)C)N1CCOCC1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cc2ccc(cc2nc1N1CCOCC1)C
• InChI: InChI=1S/C21H29N3O3/c1-3-23(19-13-27-14-20(19)25)12-17-11-16-5-4-15(2)10-18(16)22-21(17)24-6-8-26-9-7-24/h4-5,10-11,19-20,25H,3,6-9,12-14H2,1-2H3/t19-,20-/m0/s1
• InChIKey: NXUHQEHTQMILPR-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[ethyl({[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[ethyl({[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-{ethyl[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]amino}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4282854
• LogD (pH = 7.4): 2.150924
• Log P: 2.6374593
• 摩尔折射率: 106.8356 cm^3
• 极化性: 42.166203 Å^3
• 极化表面积: 58.06 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: 0.6
• LOG S: -1.41
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 5