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

• ChemBase编号: 622188
• 分子式: C19H35N3O4
• 平均质量: 369.4989
• 单一同位素质量: 369.26275662
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(CC)(C)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C(CC)(C)C)C
• InChI: InChI=1S/C19H35N3O4/c1-6-18(2,3)16(23)21-9-7-19(8-10-21)15-22(17(24)26-19)12-11-20(4)13-14-25-5/h6-15H2,1-5H3
• InChIKey: JNVCGTBFCLFEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylbutanoyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,2-dimethylbutanoyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,2-dimethylbutanoyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-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): -1.2997599
• LogD (pH = 7.4): 0.47213566
• Log P: 1.2580733
• 摩尔折射率: 100.8918 cm^3
• 极化性: 39.621037 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.8
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8