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

• ChemBase编号: 694322
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C23H25N5O/c29-23(19-5-3-4-18(12-19)22-25-10-11-26-22)28-14-17-7-8-21(28)16-27(13-17)15-20-6-1-2-9-24-20/h1-6,9-12,17,21H,7-8,13-16H2,(H,25,26)/t17-,21+/m0/s1
• InChIKey: NIOVYSFVBJSBHJ-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.62409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0645451
• LogD (pH = 7.4): 2.0173314
• Log P: 2.1830168
• 摩尔折射率: 122.7912 cm^3
• 极化性: 43.740437 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: 1.07
• LOG S: -1.64
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4