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

• ChemBase编号: 740238
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1([C@H]2CN(Cc3n(ccn3)C)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: Cn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H26N4/c1-18-7-6-17-16(18)12-19-8-14-4-5-15(11-19)20(10-14)9-13-2-3-13/h6-7,13-15H,2-5,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: XYHSTDKWUGGLJX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -2.4185023
• LogD (pH = 7.4): -0.20407595
• Log P: 1.2907981
• 摩尔折射率: 81.5927 cm^3
• 极化性: 31.871574 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.47
• LOG S: -1.45
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4