(4aS,7aR)-4-(cyclopropylmethyl)-N-(3,5-dimethylphenyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 520766
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(cc(c3)C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H27N3O3S/c1-13-7-14(2)9-16(8-13)20-19(23)22-6-5-21(10-15-3-4-15)17-11-26(24,25)12-18(17)22/h7-9,15,17-18H,3-6,10-12H2,1-2H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: OCZKSFYQRKVZSQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-(cyclopropylmethyl)-N-(3,5-dimethylphenyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-(cyclopropylmethyl)-N-(3,5-dimethylphenyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-(cyclopropylmethyl)-N-(3,5-dimethylphenyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.386532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.380684
• LogD (pH = 7.4): 1.7516524
• Log P: 1.7591933
• 摩尔折射率: 102.4078 cm^3
• 极化性: 39.97783 Å^3
• 极化表面积: 69.72 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: 1.97
• LOG S: -3.63
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3