N-[(3S,4R)-1-(5-methylpyrazine-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 635484
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-9(2)11-7-18(8-13(11)17-22(4,20)21)14(19)12-6-15-10(3)5-16-12/h5-6,9,11,13,17H,7-8H2,1-4H3/t11-,13+/m0/s1
• InChIKey: YGFPVFPDDBPEJL-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-methylpyrazine-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-2-pyrazinyl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97087765
• LogD (pH = 7.4): -0.97125655
• Log P: -0.9708713
• 摩尔折射率: 81.9627 cm^3
• 极化性: 32.53793 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.58
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3