methyl (2S)-1-{2-[4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 572586
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4nonc4C)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1nonc1C
• InChI: InChI=1S/C23H31N5O4/c1-16-20(26-32-25-16)15-24-18-9-12-27(13-10-18)19-7-5-17(6-8-19)14-22(29)28-11-3-4-21(28)23(30)31-2/h5-8,18,21,24H,3-4,9-15H2,1-2H3/t21-/m0/s1
• InChIKey: GBXKLZXLUDYIMN-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5392311
• LogD (pH = 7.4): 0.1903798
• Log P: 0.7709972
• 摩尔折射率: 120.7587 cm^3
• 极化性: 45.80324 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.18
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7