ethyl 4-{[(1R,2S)-2-{imidazo[1,2-b]pyridazine-3-amido}cyclobutyl]amino}piperidine-1-carboxylate

• ChemBase编号: 767448
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n2c(nc1)cccn2)C(=O)N[C@@H]1[C@H](NC2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1cnc2n1nccc2
• InChI: InChI=1S/C19H26N6O3/c1-2-28-19(27)24-10-7-13(8-11-24)22-14-5-6-15(14)23-18(26)16-12-20-17-4-3-9-21-25(16)17/h3-4,9,12-15,22H,2,5-8,10-11H2,1H3,(H,23,26)/t14-,15+/m1/s1
• InChIKey: UKCUWEQVZUZYDS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1R,2S)-2-{imidazo[1,2-b]pyridazine-3-amido}cyclobutyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(1R,2S)-2-{imidazo[1,2-b]pyridazine-3-amido}cyclobutyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({(1R*,2S*)-2-[(imidazo[1,2-b]pyridazin-3-ylcarbonyl)amino]cyclobutyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.482064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1513839
• LogD (pH = 7.4): -2.1553037
• Log P: 0.03801785
• 摩尔折射率: 113.3265 cm^3
• 极化性: 39.3634 Å^3
• 极化表面积: 100.86 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: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -3.03
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6