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

• ChemBase编号: 317941
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc[nH]c3)CCN2Cc2ncccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccn1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N5O2S/c22-24(23)10-15-16(11-24)21(9-14-7-17-12-19-14)6-5-20(15)8-13-3-1-2-4-18-13/h1-4,7,12,15-16H,5-6,8-11H2,(H,17,19)/t15-,16+/m1/s1
• InChIKey: YTZJMLLAWADQLE-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6161556
• LogD (pH = 7.4): -0.9360508
• Log P: -0.9070724
• 摩尔折射率: 89.9591 cm^3
• 极化性: 36.35249 Å^3
• 极化表面积: 82.19 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: -1.92
• LOG S: 0.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4