[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 484501
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cnc(nc1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H30N4O2/c1-4-24(2)12-18-13-25(14-19(18)15-26)11-16-9-22-21(23-10-16)17-5-7-20(27-3)8-6-17/h5-10,18-19,26H,4,11-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: UMKCIPUMECJEFR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4448967
• LogD (pH = 7.4): -1.035965
• Log P: 1.5909091
• 摩尔折射率: 119.7587 cm^3
• 极化性: 42.695076 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: 1.68
• LOG S: -2.33
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8