(1S,5R)-6-methyl-3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 743899
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C1(=O)N([C@H]2CN(c3nc(C(=O)N4CCN(CC4)C)cnc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H26N6O2/c1-21-5-7-23(8-6-21)18(26)15-9-19-10-16(20-15)24-11-13-3-4-14(12-24)22(2)17(13)25/h9-10,13-14H,3-8,11-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: XWNOZPLCDIWREF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{6-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrazinyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6362244
• LogD (pH = 7.4): -0.540015
• Log P: -0.47096556
• 摩尔折射率: 98.5809 cm^3
• 极化性: 37.049583 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.29
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2