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

• ChemBase编号: 414906
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4nc[nH]c4cc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H21N5O2/c27-20(14-5-7-18-19(9-14)24-13-23-18)25-10-15-4-6-17(12-25)26(21(15)28)11-16-3-1-2-8-22-16/h1-3,5,7-9,13,15,17H,4,6,10-12H2,(H,23,24)/t15-,17+/m0/s1
• InChIKey: CKKYEWJSWCLCFR-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7910448
• LogD (pH = 7.4): 0.9018214
• Log P: 0.90343875
• 摩尔折射率: 103.3185 cm^3
• 极化性: 40.654 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.55
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3