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

• ChemBase编号: 727668
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(nc2c1cccc2)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(nc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O/c1-3-26(2)13-18-14-27(15-19(18)16-28)23-20-11-7-8-12-21(20)24-22(25-23)17-9-5-4-6-10-17/h4-12,18-19,28H,3,13-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: MALPAEQYDMPWNB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(2-phenylquinazolin-4-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): 0.45839286
• LogD (pH = 7.4): 1.891021
• Log P: 4.071775
• 摩尔折射率: 125.5731 cm^3
• 极化性: 45.52716 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.95
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6