8-[3-(4-fluorophenoxy)propyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 490033
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCOc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H25FN2O2/c1-20-14-18(13-17(20)22)7-10-21(11-8-18)9-2-12-23-16-5-3-15(19)4-6-16/h3-6H,2,7-14H2,1H3
• InChIKey: GLZMYWKOCHHUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-fluorophenoxy)propyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(4-fluorophenoxy)propyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(4-fluorophenoxy)propyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7098027
• LogD (pH = 7.4): -0.10358657
• Log P: 1.4768554
• 摩尔折射率: 88.1832 cm^3
• 极化性: 34.04556 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.67
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5