2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-methylpyridine-4-carboxylic acid

• ChemBase编号: 632836
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: N1(c2nc(cc(C(=O)O)c2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1nc(cc(c1)C(=O)O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H19N3O2/c1-8-4-10(14(18)19)5-13(16-8)17-6-11(9-2-3-9)12(15)7-17/h4-5,9,11-12H,2-3,6-7,15H2,1H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: GALOPRDVUJPWNW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-methylpyridine-4-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-methylpyridine-4-carboxylic acid
• 别名: 2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-methylisonicotinic acid

理论计算性质

JChem

• Acid pKa: 0.88351417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0235395
• LogD (pH = 7.4): -1.1585871
• Log P: -1.1328743
• 摩尔折射率: 72.7711 cm^3
• 极化性: 27.633335 Å^3
• 极化表面积: 79.45 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: 1.23
• LOG S: -2.16
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3