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

• ChemBase编号: 419587
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC1)C1CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C1CCC1)F
• InChI: InChI=1S/C20H27FN2O2/c1-25-17-6-7-18(21)15(12-17)13-22-10-3-8-20(19(22)24)9-11-23(14-20)16-4-2-5-16/h6-7,12,16H,2-5,8-11,13-14H2,1H3
• InChIKey: ALCZQDRRQLBXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclobutyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclobutyl-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Log P: 2.7617154
• 摩尔折射率: 95.7054 cm^3
• 极化性: 36.993023 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7103616
• LogD (pH = 7.4): 0.07573729

Provided by Chembridge

• Log P: 2.72
• LOG S: -2.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0