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

• ChemBase编号: 440270
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(Cc2nc3c(nc2C)cccc3)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C19H28N4O/c1-4-22(3)9-15-10-23(11-16(15)13-24)12-19-14(2)20-17-7-5-6-8-18(17)21-19/h5-8,15-16,24H,4,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: GGKMKFRPGCLUSU-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6594992
• LogD (pH = 7.4): -1.6561878
• Log P: 0.864371
• 摩尔折射率: 96.6818 cm^3
• 极化性: 39.21142 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.4
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6