(1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 690591
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H23N5O/c27-21(20-10-22-7-8-24-20)26-13-16-1-3-18(14-26)25(12-16)11-15-2-4-19-17(9-15)5-6-23-19/h2,4-10,16,18,23H,1,3,11-14H2/t16-,18-/m1/s1
• InChIKey: FSFSXLHNZZWUON-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(1H-indol-5-ylmethyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1707453
• LogD (pH = 7.4): 0.6033815
• Log P: 1.4621845
• 摩尔折射率: 103.8146 cm^3
• 极化性: 40.977783 Å^3
• 极化表面积: 65.12 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: 0.99
• LOG S: -2.68
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3