N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 853134
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1onc(c1)c1cccnc1)C)CCNCC2
• InChI: InChI=1S/C20H27N5O2/c1-24(13-16-10-17(23-27-16)15-4-3-7-22-12-15)19(26)18-11-20(14-25(18)2)5-8-21-9-6-20/h3-4,7,10,12,18,21H,5-6,8-9,11,13-14H2,1-2H3
• InChIKey: GMFIZOMCFVNESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,2-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3455405
• LogD (pH = 7.4): -3.0917547
• Log P: 0.35376838
• 摩尔折射率: 103.6139 cm^3
• 极化性: 41.268654 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.63
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4