8-pentanoyl-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 614312
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)CCCC)CC2
• Canonical SMILES: CCCCC(=O)N1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C
• InChI: InChI=1S/C21H30N2O3/c1-3-4-10-19(24)22-13-11-21(12-14-22)16-23(20(25)26-21)15-17(2)18-8-6-5-7-9-18/h5-9,17H,3-4,10-16H2,1-2H3
• InChIKey: HWFGOZBSLOQTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-pentanoyl-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-pentanoyl-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-pentanoyl-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0100791
• LogD (pH = 7.4): 3.0100794
• Log P: 3.0100794
• 摩尔折射率: 101.1939 cm^3
• 极化性: 39.602703 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6