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

• ChemBase编号: 315657
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-22(9-10-25-2)11-16-12-23(13-17(16)14-24)19-20-8-7-18(21-19)15-5-3-4-6-15/h7-8,15-17,24H,3-6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MWORSQXJVBAOLG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4-cyclopentyl-2-pyrimidinyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)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): -1.583839
• LogD (pH = 7.4): 0.0010471409
• Log P: 1.6441394
• 摩尔折射率: 101.2039 cm^3
• 极化性: 38.605263 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.72
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8