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

• ChemBase编号: 853573
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)c2c(cco2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1occc1C)F
• InChI: InChI=1S/C22H25FN2O4/c1-15-6-11-29-19(15)20(26)25-10-8-22(14-25)7-3-9-24(21(22)27)13-16-12-17(28-2)4-5-18(16)23/h4-6,11-12H,3,7-10,13-14H2,1-2H3
• InChIKey: NJGUWIJAUZFRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(3-methyl-2-furoyl)-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): 2.506319
• LogD (pH = 7.4): 2.506319
• Log P: 2.506319
• 摩尔折射率: 106.267 cm^3
• 极化性: 39.9653 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.79
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3