1-(pyridin-3-ylmethyl)-4-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrrolidin-2-one

• ChemBase编号: 462234
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C1(C(=O)N2Cc3c(CC2)nccc3)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C19H20N4O2/c24-18-9-16(13-23(18)11-14-3-1-6-20-10-14)19(25)22-8-5-17-15(12-22)4-2-7-21-17/h1-4,6-7,10,16H,5,8-9,11-13H2
• InChIKey: VUFNBLKWUJBWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3486633
• LogD (pH = 7.4): -0.25486368
• Log P: -0.25355843
• 摩尔折射率: 92.4993 cm^3
• 极化性: 35.65725 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.29
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3