1-{[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 463899
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cocc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cocc1
• InChI: InChI=1S/C16H26N2O3/c19-11-15-10-18(7-13-3-6-21-12-13)9-14(15)8-17-4-1-16(20)2-5-17/h3,6,12,14-16,19-20H,1-2,4-5,7-11H2/t14-,15-/m1/s1
• InChIKey: XPJYILLOGQVXLT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(3-furylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.9814825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.527515
• LogD (pH = 7.4): -2.8216639
• Log P: -0.5728064
• 摩尔折射率: 82.7092 cm^3
• 极化性: 32.12731 Å^3
• 极化表面积: 60.08 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: -0.71
• LOG S: 0.27
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 5