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

• ChemBase编号: 573320
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(ccn1)CCC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nccn1CCC
• InChI: InChI=1S/C17H30N4O/c1-3-7-20-8-6-18-17(20)14-19-11-15-4-5-16(13-19)21(12-15)9-10-22-2/h6,8,15-16H,3-5,7,9-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XGAZPRWABFIZDC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2764683
• LogD (pH = 7.4): -0.31205624
• Log P: 1.3425757
• 摩尔折射率: 89.9668 cm^3
• 极化性: 35.12924 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.61
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7