N-[(3S,4R)-1-[(3-methylquinoxalin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 581581
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc2c(nc1C)cccc2)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C18H26N4O2S/c1-12(2)14-9-22(11-18(14)21-25(4,23)24)10-17-13(3)19-15-7-5-6-8-16(15)20-17/h5-8,12,14,18,21H,9-11H2,1-4H3/t14-,18+/m0/s1
• InChIKey: PWOUFLQDTKPURP-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.453581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60907
• LogD (pH = 7.4): 0.90047204
• Log P: 1.129332
• 摩尔折射率: 97.1896 cm^3
• 极化性: 40.49495 Å^3
• 极化表面积: 75.19 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: 1.65
• LOG S: -2.24
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4