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

• ChemBase编号: 766705
• 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(c2c(OC)cccc2)nc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cnc(nc1)c1ccccc1OC)C
• InChI: InChI=1S/C21H30N4O2/c1-4-24(2)12-17-13-25(14-18(17)15-26)11-16-9-22-21(23-10-16)19-7-5-6-8-20(19)27-3/h5-10,17-18,26H,4,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: RAJFORGFZAZTBS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(2-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): -3.4268925
• LogD (pH = 7.4): -1.0298237
• Log P: 1.5909091
• 摩尔折射率: 119.7587 cm^3
• 极化性: 42.70205 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: 1.24
• LOG S: -1.95
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8