4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 466344
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H21N3O2/c1-2-11-5-10(6-14(19)17-11)15(20)18-7-12(9-3-4-9)13(16)8-18/h5-6,9,12-13H,2-4,7-8,16H2,1H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: UZBBRSQHAQKRPC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
• 别名: 4-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-6-ethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.950599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2634523
• LogD (pH = 7.4): -2.257705
• Log P: -0.42388704
• 摩尔折射率: 78.2834 cm^3
• 极化性: 29.637924 Å^3
• 极化表面积: 75.43 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: 2
• Log P: -0.27
• LOG S: -2.29
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3