(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 744278
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC=C(C)C)noc2c1CCCC2
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C19H27N3O4S/c1-13(2)7-8-21-9-10-22(16-12-27(24,25)11-15(16)21)19(23)18-14-5-3-4-6-17(14)26-20-18/h7,15-16H,3-6,8-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UKVZPGDUDHULDV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1738979
• LogD (pH = 7.4): 1.2255387
• Log P: 1.2262385
• 摩尔折射率: 103.624 cm^3
• 极化性: 39.96212 Å^3
• 极化表面积: 83.72 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: 1.17
• LOG S: -3.07
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3