N-[2-(2-chloro-6-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 761299
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: C12(C(C1)C(=O)NCCOc1c(Cl)cccc1C)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C17H23ClN2O2/c1-12-3-2-4-14(18)15(12)22-10-9-20-16(21)13-11-17(13)5-7-19-8-6-17/h2-4,13,19H,5-11H2,1H3,(H,20,21)
• InChIKey: RWZNZGGKAWYDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.917496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0382769
• LogD (pH = 7.4): -0.35236177
• Log P: 2.1818216
• 摩尔折射率: 87.4139 cm^3
• 极化性: 34.354767 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.43
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5