(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(quinolin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 313574
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c2c(ncc1)cccc2
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H27N3O2S/c1-16(2)8-10-23-11-12-24(21-15-27(25,26)14-20(21)23)13-17-7-9-22-19-6-4-3-5-18(17)19/h3-9,20-21H,10-15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: NKXBOMXETAYQKP-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(quinolin-4-ylmethyl)-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-(quinolin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94675285
• LogD (pH = 7.4): 1.9995549
• Log P: 2.0605538
• 摩尔折射率: 108.6325 cm^3
• 极化性: 44.5856 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.82
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4