[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 332867
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(c2c(nccn2)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1nccnc1OC
• InChI: InChI=1S/C17H28N4O3/c1-24-17-16(18-4-5-19-17)21-9-14(15(10-21)12-23)8-20-6-2-13(11-22)3-7-20/h4-5,13-15,22-23H,2-3,6-12H2,1H3/t14-,15-/m1/s1
• InChIKey: UQINWQFHKHRDOV-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.44
• LOG S: -1.02
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): -3.67865
• LogD (pH = 7.4): -2.0741947
• Log P: -0.48990518
• 摩尔折射率: 93.6761 cm^3
• 极化性: 35.632416 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.1405525
• 质子受体: 7
• 质子供体: 2