2-cyclopropyl-8-[(2-fluoro-5-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 775068
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(ccc(c1)OC)F)CCC2)C1CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1)F
• InChI: InChI=1S/C20H27FN2O2/c1-25-17-5-6-18(21)15(11-17)12-22-10-2-8-20(13-22)9-7-19(24)23(14-20)16-3-4-16/h5-6,11,16H,2-4,7-10,12-14H2,1H3
• InChIKey: MLELYZQUPDICFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(2-fluoro-5-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(2-fluoro-5-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(2-fluoro-5-methoxybenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14757568
• LogD (pH = 7.4): 1.8738065
• Log P: 2.4056885
• 摩尔折射率: 95.4996 cm^3
• 极化性: 36.993088 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4