[(3R,4R)-1-(6-ethyl-4-methylquinolin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 770923
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)CC)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)c2c(n1)ccc(c2)CC)C
• InChI: InChI=1S/C22H33N3O2/c1-5-17-6-7-21-20(11-17)16(2)10-22(23-21)25-13-18(19(14-25)15-26)12-24(3)8-9-27-4/h6-7,10-11,18-19,26H,5,8-9,12-15H2,1-4H3/t18-,19-/m1/s1
• InChIKey: KKZQCLARGKMTMM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-ethyl-4-methylquinolin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-ethyl-4-methylquinolin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(6-ethyl-4-methylquinolin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}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): -1.05589
• LogD (pH = 7.4): 1.5889233
• Log P: 3.3120837
• 摩尔折射率: 112.3191 cm^3
• 极化性: 43.99377 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.45
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8