3-[(3R,4S)-1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 503519
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C(=O)(C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1n(ccc1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C20H30N4O4/c1-21-10-12-23(13-11-21)16-7-9-24(14-15(16)5-6-18(25)26)20(28)19(27)17-4-3-8-22(17)2/h3-4,8,15-16H,5-7,9-14H2,1-2H3,(H,25,26)/t15-,16+/m1/s1
• InChIKey: XHRLIKLYJRUVKO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6835804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4515545
• LogD (pH = 7.4): -2.5013752
• Log P: -2.44945
• 摩尔折射率: 106.1893 cm^3
• 极化性: 40.827248 Å^3
• 极化表面积: 86.09 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: 6
• 质子供体: 1
• Log P: -1.56
• LOG S: -2.02
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 6