[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 472940
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: N1(c2ncc(cn2)OC)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncc(cn1)OC)C
• InChI: InChI=1S/C15H26N4O3/c1-18(4-5-21-2)8-12-9-19(10-13(12)11-20)15-16-6-14(22-3)7-17-15/h6-7,12-13,20H,4-5,8-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: UCBCFXDLAQPDJS-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methoxy-2-pyrimidinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5331779
• LogD (pH = 7.4): -1.9568179
• Log P: -0.31383556
• 摩尔折射率: 86.4744 cm^3
• 极化性: 32.75148 Å^3
• 极化表面积: 70.95 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: -0.34
• LOG S: -0.17
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 8