(3S,4S)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 535319
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(oc(cc1)C)c1c(CN2C[C@@H]([C@H](C2)O)N2CCOCC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H26N2O3/c1-15-6-7-20(25-15)17-5-3-2-4-16(17)12-21-13-18(19(23)14-21)22-8-10-24-11-9-22/h2-7,18-19,23H,8-14H2,1H3/t18-,19-/m0/s1
• InChIKey: NYEQNORZGNIZDA-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(5-methyl-2-furyl)benzyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1659591
• LogD (pH = 7.4): 0.5388408
• Log P: 1.8797271
• 摩尔折射率: 98.0348 cm^3
• 极化性: 39.395195 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -1.54
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 4