[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5,6,7,8-tetrahydroquinolin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 533816
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(c2nc3c(cc2)CCCC3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ccc2c(n1)CCCC2)C
• InChI: InChI=1S/C19H31N3O2/c1-21(9-10-24-2)11-16-12-22(13-17(16)14-23)19-8-7-15-5-3-4-6-18(15)20-19/h7-8,16-17,23H,3-6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: PXAZQCGXSNLWEE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5,6,7,8-tetrahydroquinolin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5,6,7,8-tetrahydroquinolin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5,6,7,8-tetrahydroquinolin-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): -2.9986243
• LogD (pH = 7.4): -0.09731508
• Log P: 1.7915154
• 摩尔折射率: 98.6159 cm^3
• 极化性: 37.575012 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: 0.66
• LOG S: -1.19
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7