3-[(3R,4S)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 354416
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(c2nnc(N3C[C@H]([C@@H](N4CCOCC4)CC3)CCC(=O)O)cc2)n(ccn1)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C20H28N6O3/c1-24-9-7-21-20(24)16-3-4-18(23-22-16)26-8-6-17(25-10-12-29-13-11-25)15(14-26)2-5-19(27)28/h3-4,7,9,15,17H,2,5-6,8,10-14H2,1H3,(H,27,28)/t15-,17+/m1/s1
• InChIKey: MYBQYKAPGHITEC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: -0.08
• LOG S: -5.43

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.938485
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8415644
• LogD (pH = 7.4): -2.0027585
• Log P: -1.840864
• 摩尔折射率: 120.897 cm^3
• 极化性: 41.934067 Å^3
• 极化表面积: 96.61 Å^2