(4aR,7aS)-1-(2-methoxyacetyl)-4-(2-methoxypyridine-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 821633
• 分子式: C16H21N3O6S
• 平均质量: 383.41944
• 单一同位素质量: 383.11510641
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)OC)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C16H21N3O6S/c1-24-8-15(20)18-5-6-19(13-10-26(22,23)9-12(13)18)16(21)11-3-4-17-14(7-11)25-2/h3-4,7,12-13H,5-6,8-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: YEHMBNGGQSMBRA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(2-methoxypyridine-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(2-methoxypyridine-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-(2-methoxyisonicotinoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8298892
• LogD (pH = 7.4): -1.8298649
• Log P: -1.8298646
• 摩尔折射率: 91.2665 cm^3
• 极化性: 36.17357 Å^3
• 极化表面积: 106.11 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: 7
• 质子供体: 0
• Log P: -1.08
• LOG S: -2.38
• 极化表面积: 106.11 Å^2
• 可自由旋转的化学键: 4