(1S,5R)-6-(cyclopropylmethyl)-3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 816808
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(n2cncc2)cc1)CC1CC1
• Canonical SMILES: n1ccn(c1)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N4/c1-2-18(1)13-25-14-19-5-8-21(25)15-23(12-19)11-17-3-6-20(7-4-17)24-10-9-22-16-24/h3-4,6-7,9-10,16,18-19,21H,1-2,5,8,11-15H2/t19-,21+/m0/s1
• InChIKey: RYBZVPCTWJYRRM-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-(imidazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[4-(1H-imidazol-1-yl)benzyl]-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): -1.353921
• LogD (pH = 7.4): 1.2411865
• Log P: 2.87559
• 摩尔折射率: 112.3626 cm^3
• 极化性: 40.42466 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: 2.75
• LOG S: -2.99
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5