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

• ChemBase编号: 713775
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1c(c(nc2c1cccc2)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C22H30N4O3/c1-16-20(24-19-5-3-2-4-18(19)23-16)15-25-9-8-21(26-10-12-29-13-11-26)17(14-25)6-7-22(27)28/h2-5,17,21H,6-15H2,1H3,(H,27,28)/t17-,21+/m1/s1
• InChIKey: GSBFOYWSVRDBJD-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-methylquinoxalin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(3-methylquinoxalin-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(3-methylquinoxalin-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6758668
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.148185
• LogD (pH = 7.4): -1.4619823
• Log P: -1.4805295
• 摩尔折射率: 109.8718 cm^3
• 极化性: 44.553215 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: 1.02
• LOG S: -5.05
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6