5-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 747926
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)C(C)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C15H20N4O2/c1-8(2)12-6-19(7-13(12)17)15(21)11-4-10(5-16)14(20)18-9(11)3/h4,8,12-13H,6-7,17H2,1-3H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: UZLCTGHNIOVUJP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-isopropylpyrrolidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8734555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7259185
• LogD (pH = 7.4): -1.5114565
• Log P: -1.432059
• 摩尔折射率: 80.6152 cm^3
• 极化性: 30.222345 Å^3
• 极化表面积: 99.22 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: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.37
• 极化表面积: 102.98 Å^2
• 可自由旋转的化学键: 2