(1S,5R)-3-(1H-imidazol-4-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 763808
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc[nH]c1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H21N5O/c23-17-13-4-5-16(22(17)10-14-3-1-2-6-19-14)11-21(8-13)9-15-7-18-12-20-15/h1-3,6-7,12-13,16H,4-5,8-11H2,(H,18,20)/t13-,16+/m0/s1
• InChIKey: GYIGLSFDEGWUOG-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-imidazol-4-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1H-imidazol-4-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-imidazol-4-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.908627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95840853
• LogD (pH = 7.4): 0.12533845
• Log P: 0.22358678
• 摩尔折射率: 86.5115 cm^3
• 极化性: 33.68648 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: -0.6
• LOG S: -0.97
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4