(1S,5R)-6-benzyl-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 552406
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCn1ncc(c1)C)Cc1ccccc1
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H30N4/c1-18-12-22-25(13-18)11-5-10-23-14-20-8-9-21(17-23)24(16-20)15-19-6-3-2-4-7-19/h2-4,6-7,12-13,20-21H,5,8-11,14-17H2,1H3/t20-,21+/m0/s1
• InChIKey: MOBKJDNZQVJTJP-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(4-methylpyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-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): -0.37883377
• LogD (pH = 7.4): 0.60686636
• Log P: 3.1348104
• 摩尔折射率: 115.3712 cm^3
• 极化性: 40.29674 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: 3.02
• LOG S: -3.24
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6