8-[(3-fluorophenyl)methyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 685383
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(F)ccc1)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)Cc1cccc(c1)F)C)C
• InChI: InChI=1S/C21H32FN3O2/c1-17(2)14-23(3)11-12-25-16-21(27-20(25)26)7-9-24(10-8-21)15-18-5-4-6-19(22)13-18/h4-6,13,17H,7-12,14-16H2,1-3H3
• InChIKey: WYDOJQCQSCEPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluorophenyl)methyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-fluorophenyl)methyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-fluorobenzyl)-3-{2-[isobutyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7379992
• LogD (pH = 7.4): 0.47831708
• Log P: 2.9455276
• 摩尔折射率: 105.8469 cm^3
• 极化性: 41.100502 Å^3
• 极化表面积: 36.02 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: 3.61
• LOG S: -4.03
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7