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

• ChemBase编号: 650664
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC1OC2(CCN(CC=C(C)C)CC2)CC1
• Canonical SMILES: CC(=CCN1CCC2(CC1)CCC(O2)CNC(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)7-12-24-13-9-21(10-14-24)8-6-17(27-21)15-22-19(25)18-5-4-11-23(3)20(18)26/h4-5,7,11,17H,6,8-10,12-15H2,1-3H3,(H,22,25)
• InChIKey: PBOQRNLNULWRFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.274165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2024682
• LogD (pH = 7.4): -0.5883907
• Log P: 0.97492445
• 摩尔折射率: 108.4488 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.21
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5