N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 748479
• 分子式: C15H22FN5OS
• 平均质量: 339.4314832
• 单一同位素质量: 339.15290957
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)CSC)C2CC2)ncc(c1NC)F
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C15H22FN5OS/c1-17-14-11(16)5-18-15(20-14)21-6-10(9-3-4-9)12(7-21)19-13(22)8-23-2/h5,9-10,12H,3-4,6-8H2,1-2H3,(H,19,22)(H,17,18,20)/t10-,12+/m1/s1
• InChIKey: SHWUNOOEAWDYNV-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.409665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2214872
• LogD (pH = 7.4): 1.3749386
• Log P: 1.3773277
• 摩尔折射率: 92.0248 cm^3
• 极化性: 33.627674 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.96
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6