(1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 650865
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1([C@H]2CN(Cc3nc[nH]c3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C16H26N4/c1-2-13(3-1)8-20-9-14-4-5-16(20)11-19(7-14)10-15-6-17-12-18-15/h6,12-14,16H,1-5,7-11H2,(H,17,18)/t14-,16+/m0/s1
• InChIKey: XWZNFUBAVWWDID-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.908667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3061745
• LogD (pH = 7.4): 0.032569256
• Log P: 1.5199962
• 摩尔折射率: 81.4478 cm^3
• 极化性: 31.95309 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.19
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4