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

• ChemBase编号: 316133
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncccn1)C
• Canonical SMILES: CS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncccn1
• InChI: InChI=1S/C13H20N4O2S/c1-20(18,19)16-12-8-17(7-11(12)10-3-4-10)9-13-14-5-2-6-15-13/h2,5-6,10-12,16H,3-4,7-9H2,1H3/t11-,12+/m1/s1
• InChIKey: NSJRYTVICWYPSA-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.44672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5575771
• LogD (pH = 7.4): -0.15719454
• Log P: -0.14830242
• 摩尔折射率: 76.1007 cm^3
• 极化性: 30.523422 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: 0.16
• LOG S: -1.8
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4