[(3R,4R)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 434329
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(c2nc(nc(c2)CCC)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-4-17-9-18(20-14(2)19-17)22-11-15(16(12-22)13-23)10-21-5-7-24-8-6-21/h9,15-16,23H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: COIFNZWOMOBIIL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

Provided by Chembridge

• Log P: 0.38
• LOG S: -0.96
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 96.8535 cm^3
• 极化性: 36.686165 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5143085
• LogD (pH = 7.4): 1.1631434
• Log P: 1.4680135