(2S)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 418213
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H27N3O4/c22-19(25)18-2-1-11-24(18)21(27)15-5-7-16(8-6-15)28-17-9-12-23(13-10-17)20(26)14-3-4-14/h5-8,14,17-18H,1-4,9-13H2,(H2,22,25)/t18-/m0/s1
• InChIKey: GAXVRZVFXIHDSQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• 别名: 1-(4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}benzoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.332669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4358578
• LogD (pH = 7.4): 0.4358581
• Log P: 0.4358581
• 摩尔折射率: 103.7076 cm^3
• 极化性: 39.89022 Å^3
• 极化表面积: 92.94 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -3.04
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5