methyl (2S)-1-{2-[4-(4-{[3-(1H-imidazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 473948
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCCn3cncc3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCCn1cncc1
• InChI: InChI=1S/C25H35N5O3/c1-33-25(32)23-4-2-14-30(23)24(31)18-20-5-7-22(8-6-20)29-15-9-21(10-16-29)27-11-3-13-28-17-12-26-19-28/h5-8,12,17,19,21,23,27H,2-4,9-11,13-16,18H2,1H3/t23-/m0/s1
• InChIKey: KGHRLKFBAHMZQY-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5640733
• LogD (pH = 7.4): -1.6721478
• Log P: 1.2117234
• 摩尔折射率: 128.5121 cm^3
• 极化性: 49.307354 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.94
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9