ethyl 4-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 631654
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1c(N2CC(CNC3CCN(C(=O)OCC)CC3)CC2)cnn(c1=O)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O3/c1-3-26-18(25)22-8-5-15(6-9-22)19-11-14-4-7-23(13-14)16-10-17(24)21(2)20-12-16/h10,12,14-15,19H,3-9,11,13H2,1-2H3
• InChIKey: RFXHWUWTZYSGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7040913
• LogD (pH = 7.4): -3.4486122
• Log P: -0.46652704
• 摩尔折射率: 100.9209 cm^3
• 极化性: 37.993134 Å^3
• 极化表面积: 77.48 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.35
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6