(4aR,7aS)-1-(cyclopropylmethyl)-4-(3-hydroxynaphthalene-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 745411
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(cc3O)cccc4)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Oc1cc2ccccc2cc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C21H24N2O4S/c24-20-10-16-4-2-1-3-15(16)9-17(20)21(25)23-8-7-22(11-14-5-6-14)18-12-28(26,27)13-19(18)23/h1-4,9-10,14,18-19,24H,5-8,11-13H2/t18-,19+/m1/s1
• InChIKey: UOEZJCBYMXVNAA-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.944426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.739914
• LogD (pH = 7.4): 1.9015675
• Log P: 2.0147374
• 摩尔折射率: 106.2952 cm^3
• 极化性: 43.19687 Å^3
• 极化表面积: 77.92 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: 1.84
• LOG S: -3.11
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3