[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 524653
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)onc1c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O3/c25-13-15-6-8-23(9-7-15)10-17-11-24(12-18(17)14-26)20-21-19(22-27-20)16-4-2-1-3-5-16/h1-5,15,17-18,25-26H,6-14H2/t17-,18-/m1/s1
• InChIKey: SREVCYUPJSRCIF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.1405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2316103
• LogD (pH = 7.4): 0.48693442
• Log P: 1.9159995
• 摩尔折射率: 116.4002 cm^3
• 极化性: 40.259956 Å^3
• 极化表面积: 85.86 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.38
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 6