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

• ChemBase编号: 380618
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1c(N2CC(CNC3CCC(C(=O)OCC)CC3)CC2)cnn(c1=O)C
• Canonical SMILES: CCOC(=O)C1CCC(CC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H30N4O3/c1-3-26-19(25)15-4-6-16(7-5-15)20-11-14-8-9-23(13-14)17-10-18(24)22(2)21-12-17/h10,12,14-16,20H,3-9,11,13H2,1-2H3
• InChIKey: NAIZXMIXZBXNSM-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)cyclohexane-1-carboxylate
• IUPAC传统名: ethyl 4-({[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}amino)cyclohexane-1-carboxylate
• 别名: ethyl 4-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}amino)cyclohexanecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.41145
• LogD (pH = 7.4): -2.2674382
• Log P: 0.8283905
• 摩尔折射率: 101.5982 cm^3
• 极化性: 38.679516 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7