(4aR,7aS)-1-benzyl-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 489763
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c[nH]c(=O)cc3)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H21N3O4S/c23-18-7-6-15(10-20-18)19(24)22-9-8-21(11-14-4-2-1-3-5-14)16-12-27(25,26)13-17(16)22/h1-7,10,16-17H,8-9,11-13H2,(H,20,23)/t16-,17+/m1/s1
• InChIKey: HPVJDGYWWLCGNM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(6-oxo-1H-pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7087729
• LogD (pH = 7.4): -0.5587368
• Log P: -0.5561911
• 摩尔折射率: 101.265 cm^3
• 极化性: 39.748756 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.81
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3