(1S,5R)-6-(4-chlorobenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 609420
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: N1(C(=O)c2ccc(cc2)Cl)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H20ClN3O2/c21-16-7-5-15(6-8-16)19(25)24-12-14-4-9-17(24)13-23(11-14)20(26)18-3-1-2-10-22-18/h1-3,5-8,10,14,17H,4,9,11-13H2/t14-,17+/m0/s1
• InChIKey: LDCUJLBACDNBAL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chlorobenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chlorobenzoyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chlorobenzoyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5417197
• LogD (pH = 7.4): 2.5417352
• Log P: 2.5417354
• 摩尔折射率: 100.0189 cm^3
• 极化性: 38.020226 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.86
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2