N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 723043
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCCSC)CCC)c(=O)[nH]cnc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc[nH]c1=O)CCCSC
• InChI: InChI=1S/C16H26N4O2S/c1-3-5-12-9-20(6-4-7-23-2)10-14(12)19-16(22)13-8-17-11-18-15(13)21/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,19,22)(H,17,18,21)/t12-,14-/m0/s1
• InChIKey: PVQKWMZMFXAWMW-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-propylpyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{(3R*,4S*)-1-[3-(methylthio)propyl]-4-propyl-3-pyrrolidinyl}-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.893711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.505299
• LogD (pH = 7.4): -1.031213
• Log P: 0.17662714
• 摩尔折射率: 93.6938 cm^3
• 极化性: 36.242893 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.25
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8