1-{[(3R,4R)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 776443
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(c2nc(nc(c2)CC)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-3-16-8-18(20-13(2)19-16)22-10-14(15(11-22)12-23)9-21-6-4-17(24)5-7-21/h8,14-15,17,23-24H,3-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: KOIKITAMSVNTRI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.751584
• LogD (pH = 7.4): -0.8824657
• Log P: 0.6817165
• 摩尔折射率: 96.9023 cm^3
• 极化性: 36.614452 Å^3
• 极化表面积: 72.72 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: 2
• Log P: -0.34
• LOG S: -0.34
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5