[(3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 757764
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(c2nc(ncc2CC)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C17H28N4O/c1-3-14-8-18-13(2)19-17(14)21-10-15(16(11-21)12-22)9-20-6-4-5-7-20/h8,15-16,22H,3-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ZJFFMLZKGOPJLX-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.282842
• LogD (pH = 7.4): -0.30233985
• Log P: 1.7857876
• 摩尔折射率: 91.1428 cm^3
• 极化性: 34.147934 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.22
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5