(1S,5R)-6-propyl-3-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 387750
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H30N4/c1-2-11-24-15-20-8-9-21(24)17-23(14-20)13-18-4-6-19(7-5-18)16-25-12-3-10-22-25/h3-7,10,12,20-21H,2,8-9,11,13-17H2,1H3/t20-,21+/m0/s1
• InChIKey: HVZROISMKZIFCL-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-propyl-3-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-propyl-3-[4-(1H-pyrazol-1-ylmethyl)benzyl]-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): -0.4901834
• LogD (pH = 7.4): 1.6517351
• Log P: 3.3635118
• 摩尔折射率: 115.2608 cm^3
• 极化性: 40.372856 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6