(4aR,7aS)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 697570
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C1CC1)N(C)C
• InChI: InChI=1S/C16H23N5O4S/c1-19(2)16(23)21-6-5-20(13-8-26(24,25)9-14(13)21)15(22)12-7-11(17-18-12)10-3-4-10/h7,10,13-14H,3-6,8-9H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: NVRPLGVMEZKVNZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

Provided by Chembridge

• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -1.5
• LOG S: -2.01

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.679811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6258155
• LogD (pH = 7.4): -1.6279184
• Log P: -1.6256988
• 摩尔折射率: 94.219 cm^3
• 极化性: 36.50088 Å^3
• 极化表面积: 106.68 Å^2