ethyl 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 334265
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(N2C[C@H]([C@@H](C2)CCC)N(C)C)nc(ncc1C(=O)OCC)SC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1nc(SC)ncc1C(=O)OCC
• InChI: InChI=1S/C17H28N4O2S/c1-6-8-12-10-21(11-14(12)20(3)4)15-13(16(22)23-7-2)9-18-17(19-15)24-5/h9,12,14H,6-8,10-11H2,1-5H3/t12-,14-/m1/s1
• InChIKey: XFVYSLHLACQJTL-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-2-(methylthio)-5-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4507024
• LogD (pH = 7.4): 1.9435023
• Log P: 3.7548323
• 摩尔折射率: 101.1473 cm^3
• 极化性: 38.23815 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8