(4aS,7aR)-1-[2-(1H-indol-3-yl)acetyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 783941
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC)CCN2C(=O)Cc2c[nH]c3c2cccc3)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O4S/c1-2-18(23)21-7-8-22(17-12-27(25,26)11-16(17)21)19(24)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,16-17,20H,2,7-9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: WVRTYZIDDYBCSM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(1H-indol-3-yl)acetyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(1H-indol-3-yl)acetyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-indol-3-ylacetyl)-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09539388
• LogD (pH = 7.4): -0.09539368
• Log P: -0.09539367
• 摩尔折射率: 99.9581 cm^3
• 极化性: 40.930832 Å^3
• 极化表面积: 90.55 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.51
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3