1-[(2-fluorophenyl)methoxy]-8-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 411610
• 分子式: C24H32FN3O4
• 平均质量: 445.5269832
• 单一同位素质量: 445.23768474
• SMILES: C1(C(=O)N2CCC3(N(C(=O)CC3)OCc3c(F)cccc3)CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1F)C
• InChI: InChI=1S/C24H32FN3O4/c1-17(2)14-27-15-19(13-22(27)30)23(31)26-11-9-24(10-12-26)8-7-21(29)28(24)32-16-18-5-3-4-6-20(18)25/h3-6,17,19H,7-16H2,1-2H3
• InChIKey: KGPCKTDIKXXJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-[(1-isobutyl-5-oxo-3-pyrrolidinyl)carbonyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3301812
• LogD (pH = 7.4): 1.3301816
• Log P: 1.3301816
• 摩尔折射率: 117.2867 cm^3
• 极化性: 45.330486 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.87
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6