(1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 452662
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H24N4O/c27-22(19-2-1-8-23-11-19)26-14-17-3-5-20(15-26)25(13-17)12-16-4-6-21-18(10-16)7-9-24-21/h1-2,4,6-11,17,20,24H,3,5,12-15H2/t17-,20-/m1/s1
• InChIKey: PSTYNKRJHBRPSZ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(1H-indol-5-ylmethyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45346427
• LogD (pH = 7.4): 1.3191936
• Log P: 2.2940066
• 摩尔折射率: 106.3435 cm^3
• 极化性: 41.884007 Å^3
• 极化表面积: 52.23 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: 1.39
• LOG S: -3.02
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3