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

• ChemBase编号: 598696
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)nc(ccn1)OC
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nccc(n1)OC)C
• InChI: InChI=1S/C15H26N4O3/c1-18(6-7-21-2)8-12-9-19(10-13(12)11-20)15-16-5-4-14(17-15)22-3/h4-5,12-13,20H,6-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: AXVLEBGRNWPBND-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-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): -2.987644
• LogD (pH = 7.4): -1.3630152
• Log P: 0.28062198
• 摩尔折射率: 86.7879 cm^3
• 极化性: 32.751053 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: 0.03
• LOG S: -0.48
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 8