(4aS,7aR)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 691884
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(N(C)C)cc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H28N4O3S/c1-19(2)17-5-4-14(10-18-17)11-21-7-6-20(8-9-24-3)15-12-25(22,23)13-16(15)21/h4-5,10,15-16H,6-9,11-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: BRJOVFATVYAKGJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.76100737
• LogD (pH = 7.4): -0.040845454
• Log P: -0.020493438
• 摩尔折射率: 99.2217 cm^3
• 极化性: 39.14397 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.72
• LOG S: -0.26
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6