[(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 653847
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C18H30N2O2/c1-2-17-6-7-18(22-17)13-20-11-15(16(12-20)14-21)10-19-8-4-3-5-9-19/h6-7,15-16,21H,2-5,8-14H2,1H3/t15-,16-/m1/s1
• InChIKey: VWTRFCLAMFNEIH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-ethyl-2-furyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5840402
• LogD (pH = 7.4): -1.1044317
• Log P: 1.6015849
• 摩尔折射率: 90.6781 cm^3
• 极化性: 35.109303 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.24
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6