7-methyl-2-(5-phenylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 433216
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCCCc1ccccc1
• InChI: InChI=1S/C20H28N2O2/c1-21-14-7-12-20(19(21)24)13-15-22(16-20)18(23)11-6-5-10-17-8-3-2-4-9-17/h2-4,8-9H,5-7,10-16H2,1H3
• InChIKey: TWNOWODTGMKACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(5-phenylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(5-phenylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(5-phenylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.537018
• LogD (pH = 7.4): 2.5370185
• Log P: 2.5370188
• 摩尔折射率: 95.3971 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: 2.19
• LOG S: -3.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5