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

• ChemBase编号: 716755
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)OC)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C16H21N3O5S/c1-3-15(20)18-6-7-19(13-10-25(22,23)9-12(13)18)16(21)11-4-5-17-14(8-11)24-2/h4-5,8,12-13H,3,6-7,9-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: MQSRCBBHCXAIIA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxypyridine-4-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxypyridine-4-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methoxyisonicotinoyl)-4-propionyloctahydrothieno[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): -0.955232
• LogD (pH = 7.4): -0.9552075
• Log P: -0.9552072
• 摩尔折射率: 89.44 cm^3
• 极化性: 35.425945 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.86
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 3