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

• ChemBase编号: 554982
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(Cc2nc3c(nc2C)cccc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C20H30N4O2/c1-15-20(22-19-7-5-4-6-18(19)21-15)13-24-11-16(17(12-24)14-25)10-23(2)8-9-26-3/h4-7,16-17,25H,8-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: MMSHBADFWKXFQG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9721553
• LogD (pH = 7.4): -1.5719067
• Log P: 0.46058756
• 摩尔折射率: 102.9767 cm^3
• 极化性: 41.723072 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -0.46
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8