3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 517072
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c[nH]c(=O)cc1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(=O)[nH]c1)C)C
• InChI: InChI=1S/C21H32N4O4/c1-16(2)14-23(3)9-4-10-25-15-21(29-20(25)28)7-11-24(12-8-21)19(27)17-5-6-18(26)22-13-17/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: WQKPIPDRZSFPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(6-oxo-1H-pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.697139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4230213
• LogD (pH = 7.4): -2.5458314
• Log P: -0.36629596
• 摩尔折射率: 111.5553 cm^3
• 极化性: 42.615875 Å^3
• 极化表面积: 82.19 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: 0.55
• LOG S: -2.62
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 7