(4aR,7aS)-1-propyl-4-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 664624
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C18H27N3O4S/c1-5-6-20-7-8-21(16-11-26(24,25)10-15(16)20)18(23)14-9-12(2)13(3)19(4)17(14)22/h9,15-16H,5-8,10-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: QGPGBFKVMJMSPD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propyl-4-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propyl-4-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1,5,6-trimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9015212
• LogD (pH = 7.4): -0.5859904
• Log P: -0.58003455
• 摩尔折射率: 100.9979 cm^3
• 极化性: 39.376568 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.3
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 3