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

• ChemBase编号: 492355
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1oc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1ccc(o1)C
• InChI: InChI=1S/C18H30N2O3/c1-14-2-3-18(23-14)11-20-9-16(17(10-20)13-22)8-19-6-4-15(12-21)5-7-19/h2-3,15-17,21-22H,4-13H2,1H3/t16-,17-/m1/s1
• InChIKey: ZJCDMWJOGYUKBE-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.1871376
• LogD (pH = 7.4): -2.524627
• Log P: 0.0073567657
• 摩尔折射率: 92.5544 cm^3
• 极化性: 35.731396 Å^3
• 极化表面积: 60.08 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: 2
• Log P: 0.42
• LOG S: -0.9
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6