[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 771192
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H34N2O3/c1-4-5-19-6-7-20(25-19)13-22-11-17(18(12-22)14-23)10-21-8-15(2)24-16(3)9-21/h6-7,15-18,23H,4-5,8-14H2,1-3H3/t15-,16+,17-,18-/m1/s1
• InChIKey: QEZLXQPNZFGYNQ-XMTFNYHQSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-propyl-2-furyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4896226
• LogD (pH = 7.4): 0.071718544
• Log P: 1.8104371
• 摩尔折射率: 101.0492 cm^3
• 极化性: 39.484127 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.45
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7