(1S,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 739024
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H25N5O/c29-23(21-6-2-1-5-20(21)22-25-10-11-26-22)28-15-18-7-8-19(28)16-27(14-18)13-17-4-3-9-24-12-17/h1-6,9-12,18-19H,7-8,13-16H2,(H,25,26)/t18-,19+/m0/s1
• InChIKey: NHIHBGCUECHXJT-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7833615
• LogD (pH = 7.4): 1.4869878
• Log P: 2.1015449
• 摩尔折射率: 123.3134 cm^3
• 极化性: 43.74468 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4