1-methyl-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 831938
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H26N4O3/c1-3-9-22-10-8-19(7-6-17(22)25)14-23(12-11-21(19)2)18(26)15-4-5-16(24)20-13-15/h3-5,13H,1,6-12,14H2,2H3,(H,20,24)
• InChIKey: FMGFYDTTYIWQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.587836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0883274
• LogD (pH = 7.4): -1.358228
• Log P: -0.81326795
• 摩尔折射率: 100.4837 cm^3
• 极化性: 37.98343 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.78
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3