3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 494546
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(oc1)C)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)Cc1coc(n1)C)C)C
• InChI: InChI=1S/C19H32N4O3/c1-15(2)11-21(4)9-10-23-14-19(26-18(23)24)5-7-22(8-6-19)12-17-13-25-16(3)20-17/h13,15H,5-12,14H2,1-4H3
• InChIKey: BQJQPOCZWUEUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[isobutyl(methyl)amino]ethyl}-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7709548
• LogD (pH = 7.4): -1.0104364
• Log P: 0.9492537
• 摩尔折射率: 100.2584 cm^3
• 极化性: 39.205723 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.14
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 7