8-(2-methoxybutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 838159
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(OC)CC)CC2)CCCc1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1)OC
• InChI: InChI=1S/C22H32N2O3/c1-3-19(27-2)21(26)23-14-11-22(12-15-23)16-20(25)24(17-22)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,19H,3,7,10-17H2,1-2H3
• InChIKey: LUUNMFCBYITFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxybutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-methoxybutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-methoxybutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2319062
• LogD (pH = 7.4): 2.2319067
• Log P: 2.2319067
• 摩尔折射率: 106.2603 cm^3
• 极化性: 41.444035 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7