6-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 834214
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(=O)n(ccc2c1cccn2)CC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)Cn1ccc2c(c1=O)cccn2)C
• InChI: InChI=1S/C16H21N3O/c1-12(2)18-8-5-13(10-18)11-19-9-6-15-14(16(19)20)4-3-7-17-15/h3-4,6-7,9,12-13H,5,8,10-11H2,1-2H3
• InChIKey: CSXCNIZVHVFPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[(1-isopropylpyrrolidin-3-yl)methyl]-1,6-naphthyridin-5-one
• 别名: 6-[(1-isopropylpyrrolidin-3-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9557928
• LogD (pH = 7.4): -0.6377996
• Log P: 1.4216723
• 摩尔折射率: 80.4652 cm^3
• 极化性: 30.581032 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.71
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3