2-[6-(dimethylamino)pyridine-3-carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 509647
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2cnc(N(C)C)cc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)16-6-5-15(13-20-16)17(24)23-10-8-19(14-23)7-4-9-22(18(19)25)11-12-26-3/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: PKGIAHLYTYZRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(dimethylamino)pyridine-3-carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[6-(dimethylamino)pyridine-3-carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5604844
• LogD (pH = 7.4): 0.65956694
• Log P: 0.6610007
• 摩尔折射率: 101.1714 cm^3
• 极化性: 37.817554 Å^3
• 极化表面积: 65.98 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: 0.34
• LOG S: -3.43
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5