(1S,5R)-3-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 833799
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(ncc3)CC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-18-22-9-10-23(18)14-19(26)24-11-15-6-7-17(13-24)25(20(15)27)12-16-5-3-4-8-21-16/h3-5,8-10,15,17H,2,6-7,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: QOGFKRFWGJXISW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-ethylimidazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-ethyl-1H-imidazol-1-yl)acetyl]-6-(2-pyridinylmethyl)-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): -0.63373137
• LogD (pH = 7.4): 0.19090132
• Log P: 0.3663876
• 摩尔折射率: 100.1555 cm^3
• 极化性: 38.831676 Å^3
• 极化表面积: 71.33 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: -0.02
• LOG S: -1.87
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5