[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,7,8-trimethylquinolin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 635759
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: n1c2c(c(cc1N1C[C@H]([C@H](C1)CO)CN(CCOC)C)C)ccc(c2C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)c2c(n1)c(C)c(cc2)C)C
• InChI: InChI=1S/C22H33N3O2/c1-15-6-7-20-16(2)10-21(23-22(20)17(15)3)25-12-18(19(13-25)14-26)11-24(4)8-9-27-5/h6-7,10,18-19,26H,8-9,11-14H2,1-5H3/t18-,19-/m1/s1
• InChIKey: URUFUHSLDWTEFU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,7,8-trimethylquinolin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,7,8-trimethylquinolin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,7,8-trimethylquinolin-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1843522
• LogD (pH = 7.4): 1.5972725
• Log P: 3.3809364
• 摩尔折射率: 112.7593 cm^3
• 极化性: 43.915066 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.39
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7