5-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 716582
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H19N3O3/c1-9-7-19(8-16(9,22)12-3-4-12)15(21)13-5-11(6-17)14(20)18-10(13)2/h5,9,12,22H,3-4,7-8H2,1-2H3,(H,18,20)/t9-,16+/m1/s1
• InChIKey: LXXOOYHBAKWRNV-ABKXIKBNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8751874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4678281
• LogD (pH = 7.4): -0.9498335
• Log P: -0.45197397
• 摩尔折射率: 81.6397 cm^3
• 极化性: 30.46072 Å^3
• 极化表面积: 93.43 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: -0.93
• LOG S: -2.18
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 2