3-[(3-fluoro-2-methoxyphenyl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 786816
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: C12(N(CCCN(C1)C)C)CCN(Cc1c(c(F)ccc1)OC)CC2
• Canonical SMILES: COc1c(cccc1F)CN1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C19H30FN3O/c1-21-10-5-11-22(2)19(15-21)8-12-23(13-9-19)14-16-6-4-7-17(20)18(16)24-3/h4,6-7H,5,8-15H2,1-3H3
• InChIKey: GGAGKUBERCBQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluoro-2-methoxyphenyl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3-[(3-fluoro-2-methoxyphenyl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3-(3-fluoro-2-methoxybenzyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3085346
• LogD (pH = 7.4): -1.2061261
• Log P: 1.7573274
• 摩尔折射率: 97.5365 cm^3
• 极化性: 37.712257 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.77
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 3