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

• ChemBase编号: 730854
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(c2ncccn2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCOC)C)c1ncccn1
• InChI: InChI=1S/C14H24N4O2/c1-17(6-7-20-2)8-12-9-18(10-13(12)11-19)14-15-4-3-5-16-14/h3-5,12-13,19H,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: YOTPGSMQABZGHB-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3772843
• LogD (pH = 7.4): -1.7991691
• Log P: -0.1561643
• 摩尔折射率: 80.0112 cm^3
• 极化性: 30.213623 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: 0.45
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7