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

• ChemBase编号: 701228
• 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](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C14H22N4O3S/c1-4-5-11-8-18(9-13(11)17-22(3,20)21)14(19)12-7-15-10(2)6-16-12/h6-7,11,13,17H,4-5,8-9H2,1-3H3/t11-,13-/m0/s1
• InChIKey: RVGUTYVPQFKSOO-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.532553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8133268
• LogD (pH = 7.4): -0.81360525
• Log P: -0.81332177
• 摩尔折射率: 82.0151 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.74
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4