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

• ChemBase编号: 757191
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H32N2O3/c1-4-18-5-6-19(24-18)12-21-10-16(17(11-21)13-22)9-20-7-14(2)23-15(3)8-20/h5-6,14-17,22H,4,7-13H2,1-3H3/t14-,15+,16-,17-/m1/s1
• InChIKey: MHQPUSXDQSJGST-YYIAUSFCSA-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-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-ethyl-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): -2.935491
• LogD (pH = 7.4): -0.3745474
• Log P: 1.3658684
• 摩尔折射率: 96.4482 cm^3
• 极化性: 37.643303 Å^3
• 极化表面积: 49.08 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: 1
• Log P: 1.45
• LOG S: -1.88
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6