(4aS,7aR)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 721520
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C[C@@H]3[C@@H]4[C@H]3CNC4)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H27N3O3S/c1-21-5-4-17-2-3-18(8-13-11-6-16-7-12(11)13)15-10-22(19,20)9-14(15)17/h11-16H,2-10H2,1H3/t11-,12+,13+,14-,15+/m1/s1
• InChIKey: WCLXWLDBBRMQHI-FQKPHLNHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.5054336
• LogD (pH = 7.4): -4.9636955
• Log P: -1.7483542
• 摩尔折射率: 84.9373 cm^3
• 极化性: 34.91106 Å^3
• 极化表面积: 61.88 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: 6
• 质子供体: 1
• Log P: -1.74
• LOG S: 0.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5