8-(dimethyl-1,2-oxazole-4-carbonyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 660087
• 分子式: C21H34N4O4
• 平均质量: 406.51906
• 单一同位素质量: 406.25800559
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCN(CC(C)C)C)CC2)c(onc1C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1c(C)noc1C)C)C
• InChI: InChI=1S/C21H34N4O4/c1-15(2)13-23(5)9-6-10-25-14-21(28-20(25)27)7-11-24(12-8-21)19(26)18-16(3)22-29-17(18)4/h15H,6-14H2,1-5H3
• InChIKey: FFEXPUBWLXDDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,2-oxazole-4-carbonyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(dimethyl-1,2-oxazole-4-carbonyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-{3-[isobutyl(methyl)amino]propyl}-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): -2.549104
• LogD (pH = 7.4): -1.6761285
• Log P: 0.9148579
• 摩尔折射率: 112.0082 cm^3
• 极化性: 42.324036 Å^3
• 极化表面积: 79.12 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: 1.24
• LOG S: -3.22
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 7