(4aS,7aR)-1-{[3-(morpholin-4-yl)phenyl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 737708
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(N2CCOCC2)ccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C20H31N3O3S/c1-2-6-22-7-8-23(20-16-27(24,25)15-19(20)22)14-17-4-3-5-18(13-17)21-9-11-26-12-10-21/h3-5,13,19-20H,2,6-12,14-16H2,1H3/t19-,20+/m1/s1
• InChIKey: MTACDHCTRFHASF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(morpholin-4-yl)phenyl]methyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[3-(morpholin-4-yl)phenyl]methyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-morpholin-4-ylbenzyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.064492024
• LogD (pH = 7.4): 1.2276254
• Log P: 1.3105268
• 摩尔折射率: 108.3687 cm^3
• 极化性: 42.981556 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.53
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5