(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(naphthalen-1-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 700042
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H28N2O2S/c1-17(2)10-11-23-12-13-24(22-16-27(25,26)15-21(22)23)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-10,21-22H,11-16H2,1-2H3/t21-,22+/m1/s1
• InChIKey: VEGACBVTUQNHTO-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-(1-naphthylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5470462
• LogD (pH = 7.4): 2.7892606
• Log P: 2.892376
• 摩尔折射率: 111.1614 cm^3
• 极化性: 45.498394 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4