9-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 729667
• 分子式: C18H27Cl2N3O
• 平均质量: 372.33248
• 单一同位素质量: 371.15311786
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: COc1c(CN2CCC3(CC2)CN(C)CCN3C)cc(cc1Cl)Cl
• InChI: InChI=1S/C18H27Cl2N3O/c1-21-8-9-22(2)18(13-21)4-6-23(7-5-18)12-14-10-15(19)11-16(20)17(14)24-3/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: GPWKYBYQTJRPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(3,5-dichloro-2-methoxybenzyl)-1,4-dimethyl-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): -2.4111526
• LogD (pH = 7.4): 0.56375206
• Log P: 2.7627552
• 摩尔折射率: 102.0643 cm^3
• 极化性: 39.971447 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: 2.93
• LOG S: -3.41
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 3