2-[(3,4-difluorophenyl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 479238
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1nocc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C19H19F2N3O3/c20-14-2-1-13(9-15(14)21)11-24-12-19(10-17(24)25)4-6-23(7-5-19)18(26)16-3-8-27-22-16/h1-3,8-9H,4-7,10-12H2
• InChIKey: RITFDBYZUZVVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(3-isoxazolylcarbonyl)-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): 1.4714855
• LogD (pH = 7.4): 1.4714856
• Log P: 1.4714856
• 摩尔折射率: 93.6063 cm^3
• 极化性: 34.59683 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.19
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3