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

• ChemBase编号: 512202
• 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)COc3ccc(cc3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O4S/c1-14-2-6-16(7-3-14)25-11-19(22)21-9-8-20(10-15-4-5-15)17-12-26(23,24)13-18(17)21/h2-3,6-7,15,17-18H,4-5,8-13H2,1H3/t17-,18+/m1/s1
• InChIKey: YXJGDUTUXOOLRO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(4-methylphenoxy)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(4-methylphenoxy)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-methylphenoxy)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.51704
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5192409
• LogD (pH = 7.4): 0.8486435
• Log P: 0.85497653
• 摩尔折射率: 98.1969 cm^3
• 极化性: 39.616566 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5