N-[2-(3-chlorophenoxy)ethyl]-N-methylspiro[2.2]pentane-1-carboxamide

• ChemBase编号: 482908
• 分子式: C15H18ClNO2
• 平均质量: 279.76192
• 单一同位素质量: 279.1026065
• SMILES: C12(C(C1)C(=O)N(CCOc1cc(Cl)ccc1)C)CC2
• Canonical SMILES: Clc1cccc(c1)OCCN(C(=O)C1CC21CC2)C
• InChI: InChI=1S/C15H18ClNO2/c1-17(14(18)13-10-15(13)5-6-15)7-8-19-12-4-2-3-11(16)9-12/h2-4,9,13H,5-8,10H2,1H3
• InChIKey: ITDKPZOJEZHXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenoxy)ethyl]-N-methylspiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenoxy)ethyl]-N-methylspiro[2.2]pentane-1-carboxamide
• 别名: N-[2-(3-chlorophenoxy)ethyl]-N-methylspiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5682945
• LogD (pH = 7.4): 2.5682945
• Log P: 2.5682945
• 摩尔折射率: 74.237 cm^3
• 极化性: 29.208626 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.59
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5