1-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]butane-1,4-dione

• ChemBase编号: 567727
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: N1(C(=O)CCC(=O)N2CCC3(CC2)OCCO3)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCC(=O)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C21H27FN2O4/c22-17-5-3-16(4-6-17)18-2-1-11-24(18)20(26)8-7-19(25)23-12-9-21(10-13-23)27-14-15-28-21/h3-6,18H,1-2,7-15H2
• InChIKey: MZAJRFTZWPKYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]butane-1,4-dione
• 别名: 8-{4-[2-(4-fluorophenyl)-1-pyrrolidinyl]-4-oxobutanoyl}-1,4-dioxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.878866
• LogD (pH = 7.4): 1.8788661
• Log P: 1.8788661
• 摩尔折射率: 100.7062 cm^3
• 极化性: 39.29475 Å^3
• 极化表面积: 59.08 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: 0.82
• LOG S: -3.49
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4