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

• ChemBase编号: 526255
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(O)cccc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C19H26N2O4S/c1-14(2)7-8-20-9-10-21(17-13-26(24,25)12-16(17)20)19(23)11-15-5-3-4-6-18(15)22/h3-7,16-17,22H,8-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: IMUYLFYKXCDKTF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-hydroxyphenyl)acetyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-hydroxyphenyl)acetyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{2-[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.286126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81864995
• LogD (pH = 7.4): 0.92882735
• Log P: 0.93609494
• 摩尔折射率: 101.0726 cm^3
• 极化性: 40.09546 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.97
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4