(3R,4S)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-methanesulfonyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 681145
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S(=O)(=O)(N1C[C@H](Nc2c3c(ncn2)CCC3)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncnc2c1CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O2S/c1-3-5-11-8-19(22(2,20)21)9-14(11)18-15-12-6-4-7-13(12)16-10-17-15/h10-11,14H,3-9H2,1-2H3,(H,16,17,18)/t11-,14-/m0/s1
• InChIKey: DMRIVYFOZXKABO-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-methanesulfonyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-methanesulfonyl-4-propylpyrrolidin-3-amine
• 别名: N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.206364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6934726
• LogD (pH = 7.4): 1.04864
• Log P: 1.0558131
• 摩尔折射率: 87.7633 cm^3
• 极化性: 33.663662 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.83
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4