2,2-dimethylpropyl N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}carbamate

• ChemBase编号: 391251
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1c(N2CC(CNC(=O)OCC(C)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(OCC(C)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H26N4O3/c1-16(2,3)11-23-15(22)17-8-12-5-6-20(10-12)13-7-14(21)19(4)18-9-13/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,17,22)
• InChIKey: OOWSFESZRAFUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}carbamate
• IUPAC传统名: 2,2-dimethylpropyl N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}carbamate
• 别名: 2,2-dimethylpropyl {[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 15.570849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9315339
• LogD (pH = 7.4): 0.93153477
• Log P: 0.93153477
• 摩尔折射率: 89.2615 cm^3
• 极化性: 33.51414 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.51
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6