3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 562001
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nc(C)cnc1C
• InChI: InChI=1S/C19H31N5O2/c1-14-12-20-15(2)19(21-14)24-7-6-17(16(13-24)4-5-18(25)26)23-10-8-22(3)9-11-23/h12,16-17H,4-11,13H2,1-3H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: TTXHICDAIQNJEZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7595015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.31064
• LogD (pH = 7.4): -2.3165374
• Log P: -2.3063624
• 摩尔折射率: 102.4543 cm^3
• 极化性: 39.261024 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -4.4
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5