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

• ChemBase编号: 530110
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2c(nccc2)N)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C20H27N5O2/c1-14-17(15(2)27-23-14)12-25-13-20(10-18(25)26)5-8-24(9-6-20)11-16-4-3-7-22-19(16)21/h3-4,7H,5-6,8-13H2,1-2H3,(H2,21,22)
• InChIKey: SWUWHOUWDMCKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-amino-3-pyridinyl)methyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3839326
• LogD (pH = 7.4): -0.5673718
• Log P: 0.3224264
• 摩尔折射率: 105.8146 cm^3
• 极化性: 39.372528 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.36
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4