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

• ChemBase编号: 580996
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC=C(C)C)cn(c2c1cccc2)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15(2)8-9-23-10-11-24(20-14-28(26,27)13-19(20)23)21(25)17-12-22(3)18-7-5-4-6-16(17)18/h4-8,12,19-20H,9-11,13-14H2,1-3H3/t19-,20+/m1/s1
• InChIKey: LHYRTWIQSYYWTN-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4586083
• LogD (pH = 7.4): 1.580141
• Log P: 1.5819329
• 摩尔折射率: 111.0235 cm^3
• 极化性: 44.387085 Å^3
• 极化表面积: 62.62 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: 0
• Log P: 1.94
• LOG S: -3.78
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3