3-[(3R,4S)-1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 732198
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: c1(c(nn(c1C)CCC(=O)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)C)C(=O)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H32N4O4/c1-13-20(15(3)25)14(2)24(21-13)11-9-18(26)23-10-8-17(22(4)5)16(12-23)6-7-19(27)28/h16-17H,6-12H2,1-5H3,(H,27,28)/t16-,17+/m1/s1
• InChIKey: HFYUKAPUFCIFCB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.3020597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.032424
• LogD (pH = 7.4): -3.0115652
• Log P: -3.0113623
• 摩尔折射率: 118.2399 cm^3
• 极化性: 40.90848 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.83
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 8