2,2-dimethyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 593420
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C25H34N2O3/c1-24(2)17-21(28)16-22(30-24)23(29)27-15-12-25(19-27)11-7-14-26(18-25)13-6-10-20-8-4-3-5-9-20/h3-5,8-9,16H,6-7,10-15,17-19H2,1-2H3
• InChIKey: LZDSXQAVACNRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 2,2-dimethyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-3H-pyran-4-one
• 别名: 2,2-dimethyl-6-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.369047
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09049942
• LogD (pH = 7.4): 1.7731069
• Log P: 3.1642692
• 摩尔折射率: 120.4398 cm^3
• 极化性: 46.3148 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5