N-[(3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 484154
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-10(2)14-7-20(8-15(14)18-13(5)22)17(24)9-21-16(23)6-11(3)12(4)19-21/h6,10,14-15H,7-9H2,1-5H3,(H,18,22)/t14-,15+/m0/s1
• InChIKey: GPKANANTIGNWHO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.252981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3783024
• LogD (pH = 7.4): -0.37830228
• Log P: -0.37830225
• 摩尔折射率: 90.9176 cm^3
• 极化性: 34.73545 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.47
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4