(4aR,7aS)-1-benzyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 678506
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]cc(c3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O3S/c1-14-9-16(20-10-14)19(23)22-8-7-21(11-15-5-3-2-4-6-15)17-12-26(24,25)13-18(17)22/h2-6,9-10,17-18,20H,7-8,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: VCARZKBHRVAJIV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.729174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0213988
• LogD (pH = 7.4): 1.13438
• Log P: 1.1360285
• 摩尔折射率: 100.2122 cm^3
• 极化性: 39.37543 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.18
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3