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

• ChemBase编号: 392534
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C21H28N2O6/c1-27-14-19(24)22-12-9-17(10-13-22)29-16-7-5-15(6-8-16)20(25)23-11-3-4-18(23)21(26)28-2/h5-8,17-18H,3-4,9-14H2,1-2H3/t18-/m0/s1
• InChIKey: YSBZTYYIKDRWBP-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43477696
• LogD (pH = 7.4): 0.43477702
• Log P: 0.43477702
• 摩尔折射率: 105.7087 cm^3
• 极化性: 40.90548 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.21
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5