(1S,5R)-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 695614
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: c1(n(ccn1)CC)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H30N4/c1-4-21-10-8-19-18(21)14-20-11-16-5-6-17(13-20)22(12-16)9-7-15(2)3/h7-8,10,16-17H,4-6,9,11-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: PEPNFJLMRMDTDY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(1-ethylimidazol-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0880721
• LogD (pH = 7.4): 1.2089194
• Log P: 2.2282748
• 摩尔折射率: 93.5175 cm^3
• 极化性: 36.057796 Å^3
• 极化表面积: 24.3 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: 2.93
• LOG S: -2.9
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5