2-{2-[3-(4-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 705871
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N1CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CN1CCC2(CC1)CN(C(=O)C2)CC(=O)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O3/c1-22-8-6-20(7-9-22)10-18(25)24(14-20)13-19(26)23-11-17(12-23)27-16-4-2-15(21)3-5-16/h2-5,17H,6-14H2,1H3
• InChIKey: JYEFIKJILZHGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-[3-(4-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-{2-[3-(4-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.42508
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7268412
• LogD (pH = 7.4): -1.0916973
• Log P: 0.42353064
• 摩尔折射率: 98.7192 cm^3
• 极化性: 38.252472 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.1
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4