(1S,6R)-9-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 584781
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nc(C(=O)N2CCCCC2)cnc1)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(c1cncc(n1)N1[C@H]2CCNC[C@@H]1CC2)N1CCCCC1
• InChI: InChI=1S/C17H25N5O/c23-17(21-8-2-1-3-9-21)15-11-19-12-16(20-15)22-13-4-5-14(22)10-18-7-6-13/h11-14,18H,1-10H2/t13-,14+/m1/s1
• InChIKey: LBHDROCOIBOYIV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3653867
• LogD (pH = 7.4): -1.3695631
• Log P: 0.8239742
• 摩尔折射率: 89.6303 cm^3
• 极化性: 33.96351 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2