(4aR,7aS)-1-(cyclopropylmethyl)-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 550502
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)N(C)C)CCN2CC2CC2)C1
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C
• InChI: InChI=1S/C17H27N5O2S/c1-20(2)17-18-7-14(8-19-17)10-22-6-5-21(9-13-3-4-13)15-11-25(23,24)12-16(15)22/h7-8,13,15-16H,3-6,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: YQAYSEMBBKEYPV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.90743035
• LogD (pH = 7.4): 0.1271821
• Log P: 0.1855499
• 摩尔折射率: 98.5739 cm^3
• 极化性: 38.675526 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 0.1
• LOG S: -0.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5