4-[(2S)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 617232
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)([C@H]1N(Cc2c(c3oc(cc3)C)cccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccccc1c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C21H26N2O3/c1-16-8-9-20(26-16)18-6-3-2-5-17(18)15-23-10-4-7-19(23)21(24)22-11-13-25-14-12-22/h2-3,5-6,8-9,19H,4,7,10-15H2,1H3/t19-/m0/s1
• InChIKey: AOLFQXZVDVFNIA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[2-(5-methyl-2-furyl)benzyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17129026
• LogD (pH = 7.4): 1.5972445
• Log P: 2.339322
• 摩尔折射率: 101.3385 cm^3
• 极化性: 40.293644 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4