7-(2-methoxyethyl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 755881
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H25N3O4/c1-25-12-11-19-9-4-6-18(17(19)24)7-10-21(14-18)16(23)13-20-8-3-2-5-15(20)22/h2-3,5,8H,4,6-7,9-14H2,1H3
• InChIKey: KQXHHHFMGIFVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[2-(2-oxopyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(2-oxopyridin-1(2H)-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.2846
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73613596
• LogD (pH = 7.4): -0.73613566
• Log P: -0.73613566
• 摩尔折射率: 94.2986 cm^3
• 极化性: 35.584938 Å^3
• 极化表面积: 70.16 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: -0.43
• LOG S: -2.68
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5