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

• ChemBase编号: 336205
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: n1(c(CN2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cnc1)C1CC1
• Canonical SMILES: c1ccc(cc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cncn1C1CC1
• InChI: InChI=1S/C23H32N4/c1-2-5-19(6-3-1)7-4-12-25-14-20-8-9-22(16-25)26(15-20)17-23-13-24-18-27(23)21-10-11-21/h1-3,5-6,13,18,20-22H,4,7-12,14-17H2/t20-,22+/m0/s1
• InChIKey: HFRCIDFKHLISAN-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-cyclopropylimidazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(3-phenylpropyl)-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): -0.58378536
• LogD (pH = 7.4): 0.7881459
• Log P: 3.280323
• 摩尔折射率: 111.381 cm^3
• 极化性: 43.257343 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.01
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7