(4aR,7aS)-1-acetyl-4-(5-methyl-1H-indole-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 341926
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]c4c(c3)cc(cc4)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C18H21N3O4S/c1-11-3-4-14-13(7-11)8-15(19-14)18(23)21-6-5-20(12(2)22)16-9-26(24,25)10-17(16)21/h3-4,7-8,16-17,19H,5-6,9-10H2,1-2H3/t16-,17+/m1/s1
• InChIKey: FVHRHGMGSWOUPX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(5-methyl-1H-indole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(5-methyl-1H-indole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(5-methyl-1H-indol-2-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.579345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34267256
• LogD (pH = 7.4): -0.3426749
• Log P: -0.34267238
• 摩尔折射率: 96.1985 cm^3
• 极化性: 38.815258 Å^3
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.48
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1