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

• ChemBase编号: 675520
• 分子式: C18H30FN5O3
• 平均质量: 383.4609032
• 单一同位素质量: 383.23326807
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)ncc(c1N1CCOCC1)F
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncc(c(n1)N1CCOCC1)F)C
• InChI: InChI=1S/C18H30FN5O3/c1-22(3-6-26-2)10-14-11-24(12-15(14)13-25)18-20-9-16(19)17(21-18)23-4-7-27-8-5-23/h9,14-15,25H,3-8,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: WXYCAPRGJQOOMU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.8610697
• LogD (pH = 7.4): -1.1740718
• Log P: 0.4705386
• 摩尔折射率: 104.0442 cm^3
• 极化性: 38.427097 Å^3
• 极化表面积: 74.19 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: -0.06
• LOG S: -0.94
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8