(1S,5R)-6-(3-chlorobenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 500982
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: N1(C(=O)c2cc(Cl)ccc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H19ClN4O2/c20-15-3-1-2-14(8-15)18(25)24-11-13-4-5-16(24)12-23(10-13)19(26)17-9-21-6-7-22-17/h1-3,6-9,13,16H,4-5,10-12H2/t13-,16+/m0/s1
• InChIKey: VIYAACIGOZRLHM-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chlorobenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chlorobenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chlorobenzoyl)-3-(2-pyrazinylcarbonyl)-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): 1.3240625
• LogD (pH = 7.4): 1.324063
• Log P: 1.324063
• 摩尔折射率: 97.862 cm^3
• 极化性: 37.154213 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.31
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2