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

• ChemBase编号: 631295
• 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)CC1CCC1
• Canonical SMILES: CN(CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O2/c1-23(11-17-7-9-22-10-8-17)15-20(26)24-13-18-5-6-19(14-24)25(21(18)27)12-16-3-2-4-16/h7-10,16,18-19H,2-6,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: UBNCHKPCHTXONT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-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): -0.57327855
• LogD (pH = 7.4): 0.689226
• Log P: 0.7981787
• 摩尔折射率: 104.2317 cm^3
• 极化性: 40.65044 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: 1.48
• LOG S: -1.86
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6