N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 864357
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(CC1CN(C(=O)C1)C)C
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H27N5O3/c1-20-11-14(8-16(20)24)12-21(2)18(26)13-23-17(25)9-15(10-19-23)22-6-4-3-5-7-22/h9-10,14H,3-8,11-13H2,1-2H3
• InChIKey: VKHFUZWUWPSXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-2-(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.645302
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2964201
• LogD (pH = 7.4): -1.2964199
• Log P: -1.2964199
• 摩尔折射率: 99.5888 cm^3
• 极化性: 37.0043 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.24
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5