N-[(3R,4S)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 406106
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)C(C)C)Cc1nc(cc(n1)C)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H28N4OS/c1-11(2)14-7-21(8-15(14)20-17(22)10-23-5)9-16-18-12(3)6-13(4)19-16/h6,11,14-15H,7-10H2,1-5H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: JEHFZFJAKRQVJO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-1-[(4,6-dimethyl-2-pyrimidinyl)methyl]-4-isopropyl-3-pyrrolidinyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.304072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8635685
• LogD (pH = 7.4): 1.6196705
• Log P: 1.6465572
• 摩尔折射率: 95.9651 cm^3
• 极化性: 37.390083 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.48
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6