7-ethyl-2-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 610364
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CCC2)CC)CN(C(=O)COc2c(nc(cc2)C)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)COc1ccc(nc1CC)C
• InChI: InChI=1S/C20H29N3O3/c1-4-16-17(8-7-15(3)21-16)26-13-18(24)23-12-10-20(14-23)9-6-11-22(5-2)19(20)25/h7-8H,4-6,9-14H2,1-3H3
• InChIKey: NYQNZAYPQCSCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-ethyl-2-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-ethyl-2-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.573656
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37333763
• LogD (pH = 7.4): 0.97090983
• Log P: 0.9882881
• 摩尔折射率: 99.2359 cm^3
• 极化性: 38.55091 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5