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

• ChemBase编号: 860775
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cncnc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cncnc1)C
• InChI: InChI=1S/C13H22N4O2S/c1-10(2)12-7-17(6-11-4-14-9-15-5-11)8-13(12)16-20(3,18)19/h4-5,9-10,12-13,16H,6-8H2,1-3H3/t12-,13+/m0/s1
• InChIKey: LDLFMAPARUEBBB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.454256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1037524
• LogD (pH = 7.4): -0.57580346
• Log P: -0.332853
• 摩尔折射率: 78.3922 cm^3
• 极化性: 31.240429 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: -0.44
• LOG S: -1.3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4