3-methyl-7-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 438561
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(C(=O)N2Cc3c(c(C#N)c(nc3)C)CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C19H24N4O2/c1-12(2)9-23-10-14(6-18(23)24)19(25)22-5-4-16-15(11-22)8-21-13(3)17(16)7-20/h8,12,14H,4-6,9-11H2,1-3H3
• InChIKey: AWIGVLDAGSMGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 3-methyl-7-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• Log P: 0.441587
• 摩尔折射率: 94.6787 cm^3
• 极化性: 36.094013 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44146913
• LogD (pH = 7.4): 0.4415855

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.76
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0