(4aR,7aS)-N,N-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 555776
• 分子式: C13H21N5O4S
• 平均质量: 343.40194
• 单一同位素质量: 343.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nnc(o1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)C)N(C)C
• InChI: InChI=1S/C13H21N5O4S/c1-9-14-15-12(22-9)6-17-4-5-18(13(19)16(2)3)11-8-23(20,21)7-10(11)17/h10-11H,4-8H2,1-3H3/t10-,11+/m0/s1
• InChIKey: LZIISDTURBGYIL-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9420326
• LogD (pH = 7.4): -2.940001
• Log P: -2.939975
• 摩尔折射率: 83.0276 cm^3
• 极化性: 32.393 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.75
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 2