8-(5-chloro-3-fluoropyridin-2-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 341512
• 分子式: C19H22ClFN4O2
• 平均质量: 392.8549832
• 单一同位素质量: 392.14153186
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2ncc(cc2F)Cl)CC3)c(onc1C)C
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H22ClFN4O2/c1-12-15(13(2)27-23-12)10-25-11-19(8-17(25)26)3-5-24(6-4-19)18-16(21)7-14(20)9-22-18/h7,9H,3-6,8,10-11H2,1-2H3
• InChIKey: KLISQYKOEYIPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-3-fluoropyridin-2-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-chloro-3-fluoropyridin-2-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-chloro-3-fluoro-2-pyridinyl)-2-[(3,5-dimethyl-4-isoxazolyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.87
• 极化表面积: 62.47 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0645442
• LogD (pH = 7.4): 2.0647435
• Log P: 2.0647461
• 摩尔折射率: 102.0213 cm^3
• 极化性: 37.666275 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3