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

• ChemBase编号: 658817
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1c(N2CC(CNC(=O)C3(CCNCC3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1(C)CCNCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H27N5O2/c1-17(4-6-18-7-5-17)16(24)19-10-13-3-8-22(12-13)14-9-15(23)21(2)20-11-14/h9,11,13,18H,3-8,10,12H2,1-2H3,(H,19,24)
• InChIKey: PMJVGLIIFIPRHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.76328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8753872
• LogD (pH = 7.4): -3.2707942
• Log P: -0.6504682
• 摩尔折射率: 94.4282 cm^3
• 极化性: 35.440094 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.22
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4