4-[2-(4-chlorophenoxy)ethyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 504319
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: C12(N(CCN(C1)CCOc1ccc(Cl)cc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCOc1ccc(cc1)Cl)CCN2C
• InChI: InChI=1S/C20H30ClN3O2/c1-3-24-11-10-20(9-8-19(24)25)16-23(13-12-22(20)2)14-15-26-18-6-4-17(21)5-7-18/h4-7H,3,8-16H2,1-2H3
• InChIKey: GGSLXUZCDUKJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenoxy)ethyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(4-chlorophenoxy)ethyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(4-chlorophenoxy)ethyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.954609
• LogD (pH = 7.4): 0.70947737
• Log P: 2.1582286
• 摩尔折射率: 105.7546 cm^3
• 极化性: 41.449223 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: 2.78
• LOG S: -4.34
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5