(1S,5R)-3-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 650257
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN(Cc3ccncc3)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CN(Cc1ccncc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)8-11-25-19-5-4-18(21(25)27)13-24(14-19)20(26)15-23(3)12-17-6-9-22-10-7-17/h6-10,18-19H,4-5,11-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: AXKWMXYXDNCYNB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4371781
• LogD (pH = 7.4): 0.82532614
• Log P: 0.93427885
• 摩尔折射率: 106.8069 cm^3
• 极化性: 41.135174 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6