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

• ChemBase编号: 525239
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2ncccc2Cl)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)c1ncccc1Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-13-15(14(2)26-22-13)11-24-12-19(10-17(24)25)5-8-23(9-6-19)18-16(20)4-3-7-21-18/h3-4,7H,5-6,8-12H2,1-2H3
• InChIKey: MHNPWSSBJGHMAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8566381
• LogD (pH = 7.4): 1.9211518
• Log P: 1.9220442
• 摩尔折射率: 101.8049 cm^3
• 极化性: 37.932037 Å^3
• 极化表面积: 62.47 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: 2.42
• LOG S: -4.0
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3