2-(cyclohex-1-en-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 472082
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1c(N2CC(CNC(=O)CC3=CCCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N4O2/c1-21-18(24)10-16(12-20-21)22-8-7-15(13-22)11-19-17(23)9-14-5-3-2-4-6-14/h5,10,12,15H,2-4,6-9,11,13H2,1H3,(H,19,23)
• InChIKey: ZJYIHJQPIORNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-cyclohex-1-en-1-yl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.809817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58646214
• LogD (pH = 7.4): 0.5864638
• Log P: 0.58646387
• 摩尔折射率: 96.1229 cm^3
• 极化性: 35.50345 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5