2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 424832
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)CC(C)(C)C)F
• InChI: InChI=1S/C22H31FN2O3/c1-21(2,3)13-19(26)25-11-9-22(15-25)8-5-10-24(20(22)27)14-16-12-17(28-4)6-7-18(16)23/h6-7,12H,5,8-11,13-15H2,1-4H3
• InChIKey: LWGSABDOTWVDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,3-dimethylbutanoyl)-7-(2-fluoro-5-methoxybenzyl)-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): 2.8106468
• LogD (pH = 7.4): 2.8106472
• Log P: 2.8106472
• 摩尔折射率: 106.416 cm^3
• 极化性: 41.104267 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: 2.71
• LOG S: -3.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4