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

• ChemBase编号: 759899
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(c2cc(ncn2)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc(c1)C)C
• InChI: InChI=1S/C15H26N4O2/c1-12-6-15(17-11-16-12)19-8-13(14(9-19)10-20)7-18(2)4-5-21-3/h6,11,13-14,20H,4-5,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: QWXIIOKPXIABDU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methylpyrimidin-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): -3.9058459
• LogD (pH = 7.4): -1.7675692
• Log P: -0.10912262
• 摩尔折射率: 84.9702 cm^3
• 极化性: 31.970465 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: -1.39
• LOG S: 0.53
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7