7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-N-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 790102
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)NC(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)NC(C)C)F
• InChI: InChI=1S/C20H28FN3O3/c1-14(2)22-19(26)24-10-8-20(13-24)7-4-9-23(18(20)25)12-15-11-16(27-3)5-6-17(15)21/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: IFOQDNIYQVLUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-N-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-N-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(2-fluoro-5-methoxybenzyl)-N-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7419899
• LogD (pH = 7.4): 1.7419901
• Log P: 1.7419901
• 摩尔折射率: 100.9052 cm^3
• 极化性: 38.587975 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2