(2E)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide

• ChemBase编号: 325540
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)/C=C/c3ncccc3)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)/C=C/c1ccccn1)C
• InChI: InChI=1S/C22H31N3O3/c1-17(2)15-21(27)25-13-10-22(11-14-25)9-8-19(28-22)16-24-20(26)7-6-18-5-3-4-12-23-18/h3-7,12,17,19H,8-11,13-16H2,1-2H3,(H,24,26)/b7-6+
• InChIKey: WIJRREBCXVGDTJ-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.384306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5592341
• LogD (pH = 7.4): 1.5964923
• Log P: 1.5969902
• 摩尔折射率: 108.8179 cm^3
• 极化性: 42.22407 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.89
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5