(4aS,7aR)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 415851
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)NCC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C16H25N5O3S/c1-3-5-20-6-7-21(14-11-25(23,24)10-13(14)20)15(22)12-8-18-16(17-4-2)19-9-12/h8-9,13-14H,3-7,10-11H2,1-2H3,(H,17,18,19)/t13-,14+/m1/s1
• InChIKey: XONZTOPCOHCVEV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.31601
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8252976
• LogD (pH = 7.4): -0.6405059
• Log P: -0.6375591
• 摩尔折射率: 96.7474 cm^3
• 极化性: 37.08795 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.59
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5