methyl (2S)-1-{2-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 546388
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCc3nccnc3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C25H33N5O3/c1-33-25(32)23-3-2-14-30(23)24(31)17-19-4-6-22(7-5-19)29-15-9-20(10-16-29)27-11-8-21-18-26-12-13-28-21/h4-7,12-13,18,20,23,27H,2-3,8-11,14-17H2,1H3/t23-/m0/s1
• InChIKey: KLVKSQJBHKNKNL-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[2-(2-pyrazinyl)ethyl]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): -2.3548062
• LogD (pH = 7.4): -1.40438
• Log P: 0.85244966
• 摩尔折射率: 126.1822 cm^3
• 极化性: 48.862457 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.62
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8