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

• ChemBase编号: 402715
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)CC)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C18H28N4O/c1-2-21-9-8-19-17(21)13-20-11-15-6-7-16(12-20)22(18(15)23)10-14-4-3-5-14/h8-9,14-16H,2-7,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: WDSIFHAWDQBJHG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): 0.35679471
• LogD (pH = 7.4): 1.362719
• Log P: 1.4326388
• 摩尔折射率: 90.6155 cm^3
• 极化性: 35.231308 Å^3
• 极化表面积: 41.37 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: 2.16
• LOG S: -3.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5