[(3R,5R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 558845
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2cc(ncn2)COC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: COCc1ncnc(c1)N1C[C@H](CO)C[C@@H](C1)CN1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-23-12-16-7-17(19-13-18-16)21-9-14(6-15(10-21)11-22)8-20-4-2-3-5-20/h7,13-15,22H,2-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: FODZZRONZYBIJG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[6-(methoxymethyl)-4-pyrimidinyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7899091
• LogD (pH = 7.4): -1.5223571
• Log P: 0.6140975
• 摩尔折射率: 92.5221 cm^3
• 极化性: 34.99564 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -0.36
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6