N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 677143
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: n1(c(=O)cccc1)CC(=O)NCC1OC2(CCN(CC=C(C)C)CC2)CC1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCC1CCC2(O1)CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-17(2)7-12-23-13-9-21(10-14-23)8-6-18(27-21)15-22-19(25)16-24-11-4-3-5-20(24)26/h3-5,7,11,18H,6,8-10,12-16H2,1-2H3,(H,22,25)
• InChIKey: GYSRFAQBFQRJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.396314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3117278
• LogD (pH = 7.4): -0.6976505
• Log P: 0.86566466
• 摩尔折射率: 108.4591 cm^3
• 极化性: 41.13392 Å^3
• 极化表面积: 61.88 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: 2.81
• LOG S: -4.32
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6