2-(1H-indol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 449444
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)Cn2ccc3c2cccc3)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(15-24-10-7-17-3-1-2-4-19(17)24)26-13-16-5-6-18(26)14-25(12-16)20-11-22-8-9-23-20/h1-4,7-11,16,18H,5-6,12-15H2/t16-,18+/m0/s1
• InChIKey: ATUDVXJPCSIEDT-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(indol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-indol-1-ylacetyl)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8814061
• LogD (pH = 7.4): 1.881514
• Log P: 1.8815153
• 摩尔折射率: 104.1111 cm^3
• 极化性: 40.800503 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.55
• LOG S: -4.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3