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

• ChemBase编号: 790810
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(C(=O)c2cnc(N(C)C)cc2)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-22(2)17-7-6-16(14-21-17)18(25)24-12-9-20(15-24)8-4-10-23(19(20)26)11-5-13-27-3/h6-7,14H,4-5,8-13,15H2,1-3H3
• InChIKey: KWJHMPMJQBAIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(dimethylamino)pyridine-3-carbonyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[6-(dimethylamino)pyridine-3-carbonyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-7-(3-methoxypropyl)-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): 0.62044376
• LogD (pH = 7.4): 0.71952665
• Log P: 0.7209605
• 摩尔折射率: 106.0368 cm^3
• 极化性: 39.65292 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.41
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6