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

• ChemBase编号: 376784
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(nccc3)N)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C19H31N5O2/c1-22-9-11-24(12-10-22)17-6-8-23(13-15(17)4-5-18(25)26)14-16-3-2-7-21-19(16)20/h2-3,7,15,17H,4-6,8-14H2,1H3,(H2,20,21)(H,25,26)/t15-,17+/m1/s1
• InChIKey: UGCYBDUPTLUSDL-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2-aminopyridin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.790776
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.4304366
• LogD (pH = 7.4): -2.7208622
• Log P: -2.4881182
• 摩尔折射率: 104.2427 cm^3
• 极化性: 39.982513 Å^3
• 极化表面积: 85.93 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: 2
• Log P: -0.39
• LOG S: -3.57
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 6