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

• ChemBase编号: 563935
• 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)CN1CCOCC1)Cc1oc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(o1)C
• InChI: InChI=1S/C16H26N2O3/c1-13-2-3-16(21-13)11-18-9-14(15(10-18)12-19)8-17-4-6-20-7-5-17/h2-3,14-15,19H,4-12H2,1H3/t14-,15-/m1/s1
• InChIKey: JZLLQQAFMUCCPF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-methylfuran-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-methylfuran-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methyl-2-furyl)methyl]-4-(morpholin-4-ylmethyl)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): -3.8162396
• LogD (pH = 7.4): -1.6891359
• Log P: 0.010195972
• 摩尔折射率: 83.0866 cm^3
• 极化性: 32.124725 Å^3
• 极化表面积: 49.08 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: 1
• Log P: -0.06
• LOG S: -0.29
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5