(4aS,7aR)-4-[(4-hydroxy-3-methylphenyl)methyl]-6,6-dioxo-N-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 554351
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCC)CCN([C@@H]2C1)Cc1cc(c(cc1)O)C
• Canonical SMILES: CCCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C18H27N3O4S/c1-3-6-19-18(23)21-8-7-20(15-11-26(24,25)12-16(15)21)10-14-4-5-17(22)13(2)9-14/h4-5,9,15-16,22H,3,6-8,10-12H2,1-2H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: XZIJWIITAIFRQD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-[(4-hydroxy-3-methylphenyl)methyl]-6,6-dioxo-N-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-[(4-hydroxy-3-methylphenyl)methyl]-6,6-dioxo-N-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-(4-hydroxy-3-methylbenzyl)-N-propylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6571123
• LogD (pH = 7.4): 0.7450643
• Log P: 0.74786437
• 摩尔折射率: 99.7323 cm^3
• 极化性: 39.577885 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.84962

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.63
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4