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

• ChemBase编号: 864008
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(ncc3)CC)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-4-17-20-8-10-21(17)13-18(24)22-11-15-5-6-16(12-22)23(19(15)25)9-7-14(2)3/h7-8,10,15-16H,4-6,9,11-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: BWDKHBJQDHJXRF-JKSUJKDBSA-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-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-ethylimidazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-ethyl-1H-imidazol-1-yl)acetyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15691453
• LogD (pH = 7.4): 0.9641022
• Log P: 1.1393611
• 摩尔折射率: 97.3402 cm^3
• 极化性: 37.254772 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5