(1S,5R)-6-(3-chloro-4-methylbenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 446457
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H21ClN4O2/c1-13-2-4-15(8-17(13)21)19(26)25-11-14-3-5-16(25)12-24(10-14)20(27)18-9-22-6-7-23-18/h2,4,6-9,14,16H,3,5,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QJSVRWOOOXMLNV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chloro-4-methylbenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chloro-4-methylbenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-4-methylbenzoyl)-3-(pyrazin-2-ylcarbonyl)-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): 1.8374839
• LogD (pH = 7.4): 1.8374842
• Log P: 1.8374842
• 摩尔折射率: 102.9032 cm^3
• 极化性: 38.912186 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: 0.94
• LOG S: -2.81
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2