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

• ChemBase编号: 350217
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(c4ccccc4)cccc3)CCN2CC2CC2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccccc1c1ccccc1)CC1CC1
• InChI: InChI=1S/C23H28N2O2S/c26-28(27)16-22-23(17-28)25(13-12-24(22)14-18-10-11-18)15-20-8-4-5-9-21(20)19-6-2-1-3-7-19/h1-9,18,22-23H,10-17H2/t22-,23+/m1/s1
• InChIKey: ADRQDQWCQCNVDN-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-phenylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-phenylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-biphenylylmethyl)-4-(cyclopropylmethyl)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): 1.4358784
• LogD (pH = 7.4): 2.8166063
• Log P: 2.9694557
• 摩尔折射率: 112.6712 cm^3
• 极化性: 46.605976 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: 3.0
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5