(1R,5S,6R)-N,N-dimethyl-6-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase编号: 506102
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(c3nccnc3)CC1)CN(C(=O)N(C)C)C2
• Canonical SMILES: CN(C(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)c1nccnc1)C
• InChI: InChI=1S/C17H26N6O/c1-20(2)17(24)23-11-14-13(15(14)12-23)10-21-5-7-22(8-6-21)16-9-18-3-4-19-16/h3-4,9,13-15H,5-8,10-12H2,1-2H3/t13-,14-,15+
• InChIKey: QQBQSGADTWSAKE-QKDCVEJESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N,N-dimethyl-6-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC传统名: (1R,5S,6R)-N,N-dimethyl-6-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide
• 别名: (1R*,5S*,6r)-N,N-dimethyl-6-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.154828
• LogD (pH = 7.4): -1.393041
• Log P: -0.70728785
• 摩尔折射率: 93.4858 cm^3
• 极化性: 35.314423 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.21
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3