7-[(4-fluorophenyl)methyl]-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 334980
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4ccc(F)cc4)CCC3)CC2)c(occ1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H23FN2O3/c1-15-18(7-12-27-15)19(25)24-11-9-21(14-24)8-2-10-23(20(21)26)13-16-3-5-17(22)6-4-16/h3-7,12H,2,8-11,13-14H2,1H3
• InChIKey: AMLBOWGTWGIKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-(2-methyl-3-furoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.430129
• LogD (pH = 7.4): 2.4301293
• Log P: 2.4301293
• 摩尔折射率: 100.0348 cm^3
• 极化性: 37.420235 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.93
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3