(4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 403925
• 分子式: C17H23N5O4S
• 平均质量: 393.46062
• 单一同位素质量: 393.14707524
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)CCC)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H23N5O4S/c1-2-3-13-6-14(20-26-13)17(23)22-5-4-21(8-12-7-18-11-19-12)15-9-27(24,25)10-16(15)22/h6-7,11,15-16H,2-5,8-10H2,1H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: QMDAMTXMUDQLGW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(1H-imidazol-4-ylmethyl)-4-[(5-propyl-3-isoxazolyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1487236
• LogD (pH = 7.4): -0.52478755
• Log P: -0.49722815
• 摩尔折射率: 98.312 cm^3
• 极化性: 38.274963 Å^3
• 极化表面积: 112.4 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: 7
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.94
• 极化表面积: 112.4 Å^2
• 可自由旋转的化学键: 5