(4aR,7aS)-1-(2-methoxyethyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 339492
• 分子式: C17H30N2O4S
• 平均质量: 358.4961
• 单一同位素质量: 358.19262845
• SMILES: C1(C(C1(C)C)(C)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C17H30N2O4S/c1-16(2)14(17(16,3)4)15(20)19-7-6-18(8-9-23-5)12-10-24(21,22)11-13(12)19/h12-14H,6-11H2,1-5H3/t12-,13+/m1/s1
• InChIKey: YYYLERHUCBWQOA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 摩尔折射率: 91.7417 cm^3
• 极化性: 37.496826 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13932239
• LogD (pH = 7.4): -0.05023518
• Log P: -0.048972525

Provided by Chembridge

• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.8