(4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(2-methyl-1H-pyrrole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 781087
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c([nH]cc3)C)CCN([C@@H]2C1)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C16H24N4O4S/c1-11-12(4-5-17-11)16(22)20-7-6-19(15(21)8-18(2)3)13-9-25(23,24)10-14(13)20/h4-5,13-14,17H,6-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: DKWDMLAAKMIMHA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(2-methyl-1H-pyrrole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(2-methyl-1H-pyrrole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N,N-dimethyl-2-[(4aR*,7aS*)-4-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 15.007371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3998778
• LogD (pH = 7.4): -1.725096
• Log P: -1.703913
• 摩尔折射率: 93.5308 cm^3
• 极化性: 36.60121 Å^3
• 极化表面积: 93.79 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: 5
• 质子供体: 1
• Log P: -1.93
• LOG S: -1.55
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3