(1S,5R)-6-(pyridin-2-ylmethyl)-3-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 582183
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccncc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c26-20(7-4-16-8-11-22-12-9-16)24-13-17-5-6-19(15-24)25(21(17)27)14-18-3-1-2-10-23-18/h1-3,8-12,17,19H,4-7,13-15H2/t17-,19+/m0/s1
• InChIKey: ZDPQKZMEWPDJKM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-[3-(4-pyridinyl)propanoyl]-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): 0.6900037
• LogD (pH = 7.4): 0.82227385
• Log P: 0.8242422
• 摩尔折射率: 100.9035 cm^3
• 极化性: 39.34031 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.88
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5