[(3R,4R)-4-(morpholin-4-ylmethyl)-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 511122
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2c(C(C)C)cncn2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ncncc1C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)16-7-18-12-19-17(16)21-9-14(15(10-21)11-22)8-20-3-5-23-6-4-20/h7,12-15,22H,3-6,8-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: SQIAMBATFTVBFT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-isopropylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-isopropylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9357744
• LogD (pH = 7.4): 0.6347166
• Log P: 0.8329914
• 摩尔折射率: 92.6005 cm^3
• 极化性: 34.924076 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.46
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5