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

• ChemBase编号: 738997
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(CC2)nccc3)C1)C1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H23N3O2/c22-17-10-14(12-21(17)15-5-1-2-6-15)18(23)20-9-7-16-13(11-20)4-3-8-19-16/h3-4,8,14-15H,1-2,5-7,9-12H2
• InChIKey: MASSAKCVQDUURV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57151204
• LogD (pH = 7.4): 0.5940471
• Log P: 0.59434277
• 摩尔折射率: 86.4568 cm^3
• 极化性: 33.6026 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -0.9
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2