(4aS,7aR)-1-(2-butoxyacetyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 364972
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCCCC)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: CCCCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O4S/c1-2-3-10-25-12-18(22)21-9-8-20(11-15-4-6-19-7-5-15)16-13-26(23,24)14-17(16)21/h4-7,16-17H,2-3,8-14H2,1H3/t16-,17+/m1/s1
• InChIKey: BGXZWGGNKXEQSN-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.753641
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35959285
• LogD (pH = 7.4): -0.30015948
• Log P: -0.29934752
• 摩尔折射率: 98.0343 cm^3
• 极化性: 39.54986 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.13
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7