2,2,3,3-tetramethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 858675
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(C(C1C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H28N4O2/c1-17(2)15(18(17,3)4)16(24)19-9-12-6-7-22(11-12)13-8-14(23)21(5)20-10-13/h8,10,12,15H,6-7,9,11H2,1-5H3,(H,19,24)
• InChIKey: LXVFZDIXNJUNTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.839674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64386654
• LogD (pH = 7.4): 0.64386827
• Log P: 0.64386827
• 摩尔折射率: 94.9422 cm^3
• 极化性: 35.747814 Å^3
• 极化表面积: 65.01 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: 0.85
• LOG S: -2.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4