1-[2-(dimethylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrrolidin-2-one

• ChemBase编号: 828211
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C1(C(=O)N2Cc3c(CC2)nccc3)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCc2c(C1)cccn2)C
• InChI: InChI=1S/C17H24N4O2/c1-19(2)8-9-20-12-14(10-16(20)22)17(23)21-7-5-15-13(11-21)4-3-6-18-15/h3-4,6,14H,5,7-12H2,1-2H3
• InChIKey: SPQMHQHFXFVVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrrolidin-2-one
• IUPAC传统名: 4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• 别名: 4-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-1-[2-(dimethylamino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6192207
• LogD (pH = 7.4): -1.8413718
• Log P: -0.7417146
• 摩尔折射率: 88.0627 cm^3
• 极化性: 34.01653 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.5
• LOG S: -1.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4