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

• ChemBase编号: 700898
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc(c(c3C)C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H28N4O3S/c1-12-13(2)19-22(14(12)3)9-18(23)21-7-6-20(8-15-4-5-15)16-10-26(24,25)11-17(16)21/h15-17H,4-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: MSNDFGAZPVUJHL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(trimethylpyrazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5887527
• LogD (pH = 7.4): -0.23553453
• Log P: -0.22856063
• 摩尔折射率: 110.3783 cm^3
• 极化性: 39.293697 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.12
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4