1-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 713626
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1)F)OC)C)CCN(C(=O)CCC)CC2
• Canonical SMILES: CCCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C21H32FN3O2/c1-4-5-20(26)25-10-8-21(9-11-25)16-24(13-12-23(21)2)15-17-6-7-18(22)19(14-17)27-3/h6-7,14H,4-5,8-13,15-16H2,1-3H3
• InChIKey: CYHSBIXVZXEDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 1-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 9-butyryl-4-(4-fluoro-3-methoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81253475
• LogD (pH = 7.4): 0.93814766
• Log P: 2.0693665
• 摩尔折射率: 106.1702 cm^3
• 极化性: 41.084248 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5