N-[(3S,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 717466
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: N1(c2c3c(ncn2)CCC3)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1ncnc2c1CCC2)C
• InChI: InChI=1S/C15H24N4O2S/c1-10(2)12-7-19(8-14(12)18-22(3,20)21)15-11-5-4-6-13(11)16-9-17-15/h9-10,12,14,18H,4-8H2,1-3H3/t12-,14+/m0/s1
• InChIKey: XZLXHZGXGADHHH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.371621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9951287
• LogD (pH = 7.4): 1.3035932
• Log P: 1.3098532
• 摩尔折射率: 87.049 cm^3
• 极化性: 33.66325 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.74
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3