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

• ChemBase编号: 702544
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc(cc3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)Cn1ccc(n1)C
• InChI: InChI=1S/C18H23N5O3S/c1-14-4-6-22(20-14)11-18(24)23-8-7-21(10-15-3-2-5-19-9-15)16-12-27(25,26)13-17(16)23/h2-6,9,16-17H,7-8,10-13H2,1H3/t16-,17+/m1/s1
• InChIKey: SKSBHCFSPGAVHT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-methylpyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)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): -1.2585932
• LogD (pH = 7.4): -1.2158912
• Log P: -1.2153199
• 摩尔折射率: 110.7011 cm^3
• 极化性: 39.664852 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: -0.36
• LOG S: -1.74
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4