2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 579170
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N[C@@H]1[C@H](CN(C1)CCOC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1nc(C)c(cc1=O)C)CCOC
• InChI: InChI=1S/C18H30N4O3/c1-5-6-15-10-21(7-8-25-4)11-16(15)19-17(23)12-22-18(24)9-13(2)14(3)20-22/h9,15-16H,5-8,10-12H2,1-4H3,(H,19,23)/t15-,16-/m0/s1
• InChIKey: TZHBMLLBTDHPJD-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.26012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4315217
• LogD (pH = 7.4): -0.6953192
• Log P: 0.5053775
• 摩尔折射率: 97.7423 cm^3
• 极化性: 37.564255 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.03
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8