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

• ChemBase编号: 708556
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCn1nc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccn(n1)CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4/c1-17-9-10-24(21-17)12-11-22-13-19-7-8-20(16-22)23(15-19)14-18-5-3-2-4-6-18/h2-6,9-10,19-20H,7-8,11-16H2,1H3/t19-,20+/m0/s1
• InChIKey: FICKSQROBCGRND-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-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): -0.6969454
• LogD (pH = 7.4): 1.4663332
• Log P: 2.6927993
• 摩尔折射率: 110.0561 cm^3
• 极化性: 38.448208 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.96
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5