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

• ChemBase编号: 791384
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cn3c(ncc3)CC)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C17H26N4O3/c1-3-15-18-6-7-19(15)12-16(22)20-10-13-4-5-14(11-20)21(17(13)23)8-9-24-2/h6-7,13-14H,3-5,8-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: KYKTYGLIFHKNIE-UONOGXRCSA-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-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-ethylimidazol-1-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-ethyl-1H-imidazol-1-yl)acetyl]-6-(2-methoxyethyl)-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): -1.2513069
• LogD (pH = 7.4): -0.4441194
• Log P: -0.2688605
• 摩尔折射率: 89.2655 cm^3
• 极化性: 34.545013 Å^3
• 极化表面积: 67.67 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: -0.22
• LOG S: -2.76
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6