2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 359842
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H19N3O3/c1-20-13-5-16-11(4-12(13)18)14(19)17-6-9(8-2-3-8)10(15)7-17/h4-5,8-10H,2-3,6-7,15H2,1H3,(H,16,18)/t9-,10+/m1/s1
• InChIKey: HITMGIFPOVFMNG-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-5-methoxy-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.536457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6400762
• LogD (pH = 7.4): -2.4697092
• Log P: -1.2768862
• 摩尔折射率: 75.5361 cm^3
• 极化性: 28.51744 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: -1.8
• LOG S: -1.0
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 3