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

• ChemBase编号: 693722
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]ccc1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc[nH]1)C)C
• InChI: InChI=1S/C20H32N4O3/c1-16(2)14-22(3)10-5-11-24-15-20(27-19(24)26)7-12-23(13-8-20)18(25)17-6-4-9-21-17/h4,6,9,16,21H,5,7-8,10-15H2,1-3H3
• InChIKey: JBILLLZFSNEHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-(1H-pyrrol-2-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.760652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2446864
• LogD (pH = 7.4): -1.3717203
• Log P: 1.2192663
• 摩尔折射率: 105.4613 cm^3
• 极化性: 40.482853 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.47
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7