4-(5-methylfuran-2-yl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide

• ChemBase编号: 751757
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCCC1)[C@@H]1C[C@H](NC(=O)c2ccc(c3oc(cc3)C)cc2)CC1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CC[C@H](C1)NC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-4-11-20(27-15)16-5-7-17(8-6-16)21(25)23-19-10-9-18(14-19)22(26)24-12-2-3-13-24/h4-8,11,18-19H,2-3,9-10,12-14H2,1H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: MIILSHBPPNDWRA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylfuran-2-yl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
• IUPAC传统名: 4-(5-methylfuran-2-yl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
• 别名: 4-(5-methyl-2-furyl)-N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.71574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5782483
• LogD (pH = 7.4): 2.5782487
• Log P: 2.578249
• 摩尔折射率: 104.5196 cm^3
• 极化性: 40.904728 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4