(2S,4R)-1-(1-ethylpiperidin-4-yl)-4-(furan-3-amido)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 543438
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cocc2)C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1cocc1
• InChI: InChI=1S/C18H28N4O3/c1-3-21-7-4-15(5-8-21)22-11-14(10-16(22)18(24)19-2)20-17(23)13-6-9-25-12-13/h6,9,12,14-16H,3-5,7-8,10-11H2,1-2H3,(H,19,24)(H,20,23)/t14-,16+/m1/s1
• InChIKey: YJJZRWBVYPJZDV-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-(furan-3-amido)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-(furan-3-amido)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(1-ethylpiperidin-4-yl)-4-(3-furoylamino)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.100921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0092154
• LogD (pH = 7.4): -2.2276816
• Log P: -0.3550588
• 摩尔折射率: 95.8807 cm^3
• 极化性: 36.800095 Å^3
• 极化表面积: 77.82 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: 2
• Log P: -0.08
• LOG S: -2.98
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 5