1-(6-oxo-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butane-1,2-dione

• ChemBase编号: 636768
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)C(=O)CC)CC1
• Canonical SMILES: CCC(=O)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H30N2O3/c1-4-19(25)20(26)24-13-11-22(15-24)10-5-12-23(21(22)27)14-17-6-8-18(9-7-17)16(2)3/h6-9,16H,4-5,10-15H2,1-3H3
• InChIKey: DTADXLCVNCFKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-oxo-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butane-1,2-dione
• IUPAC传统名: 1-{7-[(4-isopropylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butane-1,2-dione
• 别名: 7-(4-isopropylbenzyl)-2-(2-oxobutanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 19.327068
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3282104
• LogD (pH = 7.4): 3.3282106
• Log P: 3.3282106
• 摩尔折射率: 105.6485 cm^3
• 极化性: 40.744717 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: 2.2
• LOG S: -3.78
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5