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

• ChemBase编号: 441377
• 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)CCn3c(ncc3)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1ccnc1C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)6-10-23-17-5-4-16(19(23)25)12-22(13-17)18(24)7-9-21-11-8-20-15(21)3/h6,8,11,16-17H,4-5,7,9-10,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: KFROQARDEJVOFP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): -0.33663234
• LogD (pH = 7.4): 0.43212366
• Log P: 0.675838
• 摩尔折射率: 97.4127 cm^3
• 极化性: 37.255787 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: 1.35
• LOG S: -2.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5