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

• ChemBase编号: 737242
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)C[C@@H]1[C@@H]2[C@H]1CNC2
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2C[C@@H]1[C@@H]2[C@H]1CNC2)c1ncccn1
• InChI: InChI=1S/C16H23N5O2S/c22-24(23)9-14-15(10-24)21(16-18-2-1-3-19-16)5-4-20(14)8-13-11-6-17-7-12(11)13/h1-3,11-15,17H,4-10H2/t11-,12+,13+,14-,15+/m0/s1
• InChIKey: YXJGHMITPKEHAL-VYDRJRHOSA-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-(pyrimidin-2-yl)-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-(pyrimidin-2-yl)-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-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.8308635
• LogD (pH = 7.4): -4.1354337
• Log P: -1.0549828
• 摩尔折射率: 91.0026 cm^3
• 极化性: 36.123493 Å^3
• 极化表面积: 78.43 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: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -0.81
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3