N-[(3R,4S)-1-(2-aminopyridine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 697708
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C14H20N4O3S/c1-22(20,21)17-12-8-18(7-11(12)9-2-3-9)14(19)10-4-5-16-13(15)6-10/h4-6,9,11-12,17H,2-3,7-8H2,1H3,(H2,15,16)/t11-,12+/m1/s1
• InChIKey: KJPOOYCGJYEOJB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-aminopyridine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(2-aminopyridine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-1-(2-aminoisonicotinoyl)-4-cyclopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.395545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0894228
• LogD (pH = 7.4): -0.9707708
• Log P: -0.96861374
• 摩尔折射率: 83.1118 cm^3
• 极化性: 32.074764 Å^3
• 极化表面积: 105.39 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: -0.83
• LOG S: -2.17
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3