5-(3-{[(1,4-dithiepan-6-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 340633
• 分子式: C15H24N4OS2
• 平均质量: 340.50726
• 单一同位素质量: 340.13915341
• SMILES: c1c(N2CC(CNC3CSCCSC3)CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(C1)CNC1CSCCSC1
• InChI: InChI=1S/C15H24N4OS2/c1-18-15(20)6-14(8-17-18)19-3-2-12(9-19)7-16-13-10-21-4-5-22-11-13/h6,8,12-13,16H,2-5,7,9-11H2,1H3
• InChIKey: COICOKHSRMSHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[(1,4-dithiepan-6-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9657388
• LogD (pH = 7.4): -2.327161
• Log P: 0.25728297
• 摩尔折射率: 97.1858 cm^3
• 极化性: 36.65742 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4