(4aS,7aR)-1-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 761686
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3nc([nH]c(=O)c3)N)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C14H21N5O4S/c1-2-18-3-4-19(11-8-24(22,23)7-10(11)18)13(21)6-9-5-12(20)17-14(15)16-9/h5,10-11H,2-4,6-8H2,1H3,(H3,15,16,17,20)/t10-,11+/m1/s1
• InChIKey: IUMZKQDPXUCSBZ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-amino-6-{2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.141209
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8035278
• LogD (pH = 7.4): -2.6110508
• Log P: -2.600974
• 摩尔折射率: 87.3595 cm^3
• 极化性: 34.214684 Å^3
• 极化表面积: 125.17 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: 6
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.14
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 3