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

• ChemBase编号: 740611
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(c2nc(ncc2CC)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C18H30N4O/c1-3-15-9-19-14(2)20-18(15)22-11-16(17(12-22)13-23)10-21-7-5-4-6-8-21/h9,16-17,23H,3-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: VANHGLJIYGNCNT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(piperidin-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): -1.8191029
• LogD (pH = 7.4): 0.23730344
• Log P: 2.2060268
• 摩尔折射率: 95.7438 cm^3
• 极化性: 35.989433 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: 1.51
• LOG S: -1.8
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5