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

• ChemBase编号: 500486
• 分子式: C18H21N5O4S
• 平均质量: 403.45544
• 单一同位素质量: 403.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)C(=O)Cn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H21N5O4S/c1-13-8-20-21(9-13)10-17(24)22-6-7-23(16-12-28(26,27)11-15(16)22)18(25)14-4-2-3-5-19-14/h2-5,8-9,15-16H,6-7,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: MFYSORDUSKTKRD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-2-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0909406
• LogD (pH = 7.4): -1.0908242
• Log P: -1.0908227
• 摩尔折射率: 111.1079 cm^3
• 极化性: 39.21727 Å^3
• 极化表面积: 105.47 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: 0
• Log P: -1.24
• LOG S: -2.39
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 3