N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 636518
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C12(C(C1)C(=O)NCC1CCN(c3cc(=O)n(nc3)C)CC1)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H29N5O2/c1-23-17(25)10-15(13-22-23)24-8-2-14(3-9-24)12-21-18(26)16-11-19(16)4-6-20-7-5-19/h10,13-14,16,20H,2-9,11-12H2,1H3,(H,21,26)
• InChIKey: DHRWLOCQPYQTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.659426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9002306
• LogD (pH = 7.4): -3.2143142
• Log P: -0.68013024
• 摩尔折射率: 101.8485 cm^3
• 极化性: 38.391933 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: -0.82
• LOG S: -2.43
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4