2-cyclopropyl-8-[(4-fluoro-3-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 704433
• 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(Cc1cc(c(cc1)F)OC)CCC2)C1CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27FN2O2/c1-25-18-11-15(3-6-17(18)21)12-22-10-2-8-20(13-22)9-7-19(24)23(14-20)16-4-5-16/h3,6,11,16H,2,4-5,7-10,12-14H2,1H3
• InChIKey: OKHMZOSDIAMLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(4-fluoro-3-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(4-fluoro-3-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(4-fluoro-3-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): -0.036616333
• LogD (pH = 7.4): 1.7244835
• Log P: 2.4056885
• 摩尔折射率: 95.4996 cm^3
• 极化性: 36.993755 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: 2.36
• LOG S: -3.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4