7-methyl-2-(4-phenoxybutanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 437306
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCCOc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-20-12-6-10-19(18(20)23)11-13-21(15-19)17(22)9-5-14-24-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3
• InChIKey: WIFBCXOLMQKYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(4-phenoxybutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(4-phenoxybutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(4-phenoxybutanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4115499
• LogD (pH = 7.4): 1.4115504
• Log P: 1.4115504
• 摩尔折射率: 92.2887 cm^3
• 极化性: 35.90929 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5