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

• ChemBase编号: 326223
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3[nH]c4c(c3)cccc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21-16-8-9-18(26(21)13-17-6-3-4-10-23-17)14-25(12-16)22(28)20-11-15-5-1-2-7-19(15)24-20/h1-7,10-11,16,18,24H,8-9,12-14H2/t16-,18+/m0/s1
• InChIKey: FPIVKGROYGFDJS-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.326938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6182709
• LogD (pH = 7.4): 1.6357118
• Log P: 1.6359437
• 摩尔折射率: 105.372 cm^3
• 极化性: 41.54708 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.86
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3