N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 328571
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(C(=O)NCCOc2c(Cl)cccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCOc1ccccc1Cl)CCNCC2
• InChI: InChI=1S/C18H26ClN3O2/c1-22-13-18(6-8-20-9-7-18)12-15(22)17(23)21-10-11-24-16-5-3-2-4-14(16)19/h2-5,15,20H,6-13H2,1H3,(H,21,23)
• InChIKey: FXOQIDFTGKWLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(2-chlorophenoxy)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.72759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3149247
• LogD (pH = 7.4): -2.0651271
• Log P: 1.5537637
• 摩尔折射率: 95.5348 cm^3
• 极化性: 37.796955 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 1.49
• LOG S: -3.04
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5