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

• ChemBase编号: 618347
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: C1(C(C1)(C)C)C(=O)N1CCC2(OC(=O)N(C2)CCCN(CC(C)C)C)CC1
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1CC1(C)C)C)C
• InChI: InChI=1S/C21H37N3O3/c1-16(2)14-22(5)9-6-10-24-15-21(27-19(24)26)7-11-23(12-8-21)18(25)17-13-20(17,3)4/h16-17H,6-15H2,1-5H3
• InChIKey: RPAIDUOUHZKYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylcyclopropanecarbonyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,2-dimethylcyclopropanecarbonyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,2-dimethylcyclopropyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7318841
• LogD (pH = 7.4): -0.85891736
• Log P: 1.732069
• 摩尔折射率: 106.5774 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.15
• LOG S: -4.66
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7