2-(cyclopropylmethyl)-9-[(5-fluoro-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 609297
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)F)OC)CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1)F
• InChI: InChI=1S/C21H29FN2O2/c1-26-19-5-4-18(22)12-17(19)14-23-10-8-21(9-11-23)7-6-20(25)24(15-21)13-16-2-3-16/h4-5,12,16H,2-3,6-11,13-15H2,1H3
• InChIKey: ZDWSYZFLGPHNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(5-fluoro-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(5-fluoro-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(5-fluoro-2-methoxybenzyl)-2,9-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): 0.1540406
• LogD (pH = 7.4): 1.9106954
• Log P: 2.5647938
• 摩尔折射率: 100.3844 cm^3
• 极化性: 38.831326 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5