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

• ChemBase编号: 610572
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1c(N2CC(CNC3CC(CC(C3)(C)C)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(C1)CNC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C20H34N4O/c1-19(2)9-16(10-20(3,4)14-19)21-11-15-6-7-24(13-15)17-8-18(25)23(5)22-12-17/h8,12,15-16,21H,6-7,9-11,13-14H2,1-5H3
• InChIKey: WXXPWOVOKWXJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}-1-pyrrolidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96338403
• LogD (pH = 7.4): -0.855582
• Log P: 2.2770765
• 摩尔折射率: 103.888 cm^3
• 极化性: 39.736168 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: 3.16
• LOG S: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4