(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 784799
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C/C(=C/c3ccccc3)/C)CCN2CC2CC2)C1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C20H28N2O2S/c1-16(11-17-5-3-2-4-6-17)12-21-9-10-22(13-18-7-8-18)20-15-25(23,24)14-19(20)21/h2-6,11,18-20H,7-10,12-15H2,1H3/b16-11+/t19-,20+/m0/s1
• InChIKey: MWNUPTCIOZECII-BHTVOWMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]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): 0.8640467
• LogD (pH = 7.4): 2.0797083
• Log P: 2.1755073
• 摩尔折射率: 102.1356 cm^3
• 极化性: 40.98584 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5