1-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 451050
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(C(=O)NCC2OC3(CCN(CC=C(C)C)CC3)CC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCC1CCC2(O1)CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-15(2)7-11-24-12-9-20(10-13-24)8-6-16(27-20)14-21-19(26)17-4-5-18(25)23(3)22-17/h4-5,7,16H,6,8-14H2,1-3H3,(H,21,26)
• InChIKey: PBAJUFXJXDZRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.106901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1438763
• LogD (pH = 7.4): -0.52979904
• Log P: 1.033516
• 摩尔折射率: 106.5615 cm^3
• 极化性: 40.272068 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5