2-methyl-8-(5-phenylpentanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 441804
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCCCc1ccccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)CCCCc1ccccc1
• InChI: InChI=1S/C20H28N2O2/c1-21-16-20(15-19(21)24)11-13-22(14-12-20)18(23)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-16H2,1H3
• InChIKey: NGQXRFGXFAPSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(5-phenylpentanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(5-phenylpentanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-(5-phenylpentanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0250838
• LogD (pH = 7.4): 2.0250843
• Log P: 2.0250843
• 摩尔折射率: 95.3453 cm^3
• 极化性: 36.992283 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.97
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5