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

• ChemBase编号: 557328
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccccc1)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-17(2)15-22(3)13-14-24-16-21(27-20(24)26)9-11-23(12-10-21)19(25)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
• InChIKey: HNAKDBADZZWTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 105.9596 cm^3
• 极化性: 40.915047 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1452916
• LogD (pH = 7.4): 0.31951496
• Log P: 2.1594212