1-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5-phenylpentane-1,5-dione

• ChemBase编号: 361614
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCC(=O)c1ccccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-22-16-21(11-10-19(22)25)12-14-23(15-13-21)20(26)9-5-8-18(24)17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: ADBFVXYEBKIJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5-phenylpentane-1,5-dione
• 别名: 2-methyl-9-(5-oxo-5-phenylpentanoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.12764
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3252773
• LogD (pH = 7.4): 1.3252776
• Log P: 1.3252776
• 摩尔折射率: 100.7328 cm^3
• 极化性: 38.9655 Å^3
• 极化表面积: 57.69 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: 1.85
• LOG S: -3.38
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5