(4aS,7aR)-1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 546676
• 分子式: C18H24N6O3S
• 平均质量: 404.48656
• 单一同位素质量: 404.16305966
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(cc(n3)C)N)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H24N6O3S/c1-13-7-17(19)24(21-13)10-18(25)23-6-5-22(9-14-3-2-4-20-8-14)15-11-28(26,27)12-16(15)23/h2-4,7-8,15-16H,5-6,9-12,19H2,1H3/t15-,16+/m1/s1
• InChIKey: XDPLAOVAUQAXDW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(5-amino-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-(5-amino-3-methylpyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{2-[(4aS*,7aR*)-6,6-dioxido-4-(pyridin-3-ylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0201893
• LogD (pH = 7.4): -1.9558102
• Log P: -1.9549549
• 摩尔折射率: 114.6548 cm^3
• 极化性: 40.81678 Å^3
• 极化表面积: 114.42 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: 1
• Log P: -0.97
• LOG S: -1.33
• 极化表面积: 114.42 Å^2
• 可自由旋转的化学键: 4