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

• ChemBase编号: 469470
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N2O5/c1-28-22(27)19-3-2-12-24(19)21(26)16-6-8-17(9-7-16)29-18-10-13-23(14-11-18)20(25)15-4-5-15/h6-9,15,18-19H,2-5,10-14H2,1H3/t19-/m0/s1
• InChIKey: NEZRNBPAWJKYDK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3886945
• LogD (pH = 7.4): 1.3886948
• Log P: 1.3886948
• 摩尔折射率: 106.6545 cm^3
• 极化性: 41.294804 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -3.71
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5