(4aS,7aR)-1-(1-aminocyclopropanecarbonyl)-4-[(3,5-dimethylphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 847694
• 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)C3(CC3)N)CCN([C@@H]2C1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(CN2CCN([C@@H]3[C@H]2CS(=O)(=O)C3)C(=O)C2(N)CC2)cc(c1)C
• InChI: InChI=1S/C19H27N3O3S/c1-13-7-14(2)9-15(8-13)10-21-5-6-22(18(23)19(20)3-4-19)17-12-26(24,25)11-16(17)21/h7-9,16-17H,3-6,10-12,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: OMOZVNULNKIISY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-aminocyclopropanecarbonyl)-4-[(3,5-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-aminocyclopropanecarbonyl)-4-[(3,5-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (1-{[(4aS*,7aR*)-4-(3,5-dimethylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}cyclopropyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.895838
• LogD (pH = 7.4): -0.031657778
• Log P: 0.56497204
• 摩尔折射率: 100.5573 cm^3
• 极化性: 40.370655 Å^3
• 极化表面积: 83.71 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: 0.6
• LOG S: -2.46
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3