4-[(2S)-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 846135
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc(cc1)c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C21H24N2O4/c1-15-4-9-19(27-15)16-5-7-17(8-6-16)20(24)23-10-2-3-18(23)21(25)22-11-13-26-14-12-22/h4-9,18H,2-3,10-14H2,1H3/t18-/m0/s1
• InChIKey: SKIVPITUTFVKGX-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.973629
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6959176
• LogD (pH = 7.4): 1.6959177
• Log P: 1.6959177
• 摩尔折射率: 101.6676 cm^3
• 极化性: 39.757763 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.01
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3