2-[2-(4-fluorophenoxy)ethyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 455823
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)CCOc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-24-13-12-22-9-2-7-19(18(22)23)8-10-21(15-19)11-14-25-17-5-3-16(20)4-6-17/h3-6H,2,7-15H2,1H3
• InChIKey: AKXIUELLXRNJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenoxy)ethyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4-fluorophenoxy)ethyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(4-fluorophenoxy)ethyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4532776
• LogD (pH = 7.4): -0.044034805
• Log P: 1.8818545
• 摩尔折射率: 94.4131 cm^3
• 极化性: 36.59716 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7