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

• ChemBase编号: 654782
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(nc1c1ccccc1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)nc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-16-11-20(23-21(22-16)17-7-5-4-6-8-17)25-13-18(19(14-25)15-26)12-24(2)9-10-27-3/h4-8,11,18-19,26H,9-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: HXOVHGIQWHQEFW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6275374
• LogD (pH = 7.4): 0.7454979
• Log P: 2.4156697
• 摩尔折射率: 120.3813 cm^3
• 极化性: 42.240227 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.28
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8