(1S,5R)-6-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 587591
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2Cl)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C18H21ClN4O/c1-21-10-13-3-4-15(12-21)22(11-13)18(24)16-9-14(5-6-17(16)19)23-8-2-7-20-23/h2,5-9,13,15H,3-4,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: REEMSIJEBBFWLO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-chloro-5-(pyrazol-1-yl)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-methyl-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): -0.46507877
• LogD (pH = 7.4): 1.2923254
• Log P: 2.378307
• 摩尔折射率: 95.9678 cm^3
• 极化性: 36.91309 Å^3
• 极化表面积: 41.37 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: 2.15
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2