4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 831374
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H32N4O3/c1-5-17-18(7-6-16(2)22-17)28-14-20(27)25-13-12-24(4)21(15-25)9-8-19(26)23(3)11-10-21/h6-7H,5,8-15H2,1-4H3
• InChIKey: NMHSUBQIWOIORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.55472
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.761768
• LogD (pH = 7.4): -0.45645
• Log P: 0.04272806
• 摩尔折射率: 107.5353 cm^3
• 极化性: 41.917435 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 1.71
• LOG S: -3.49
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4