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

• ChemBase编号: 475378
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H32N6/c1-14-18(22-13-21-14)12-25-8-15-5-6-17(11-25)26(9-15)10-16-7-19(24-23-16)20(2,3)4/h7,13,15,17H,5-6,8-12H2,1-4H3,(H,21,22)(H,23,24)/t15-,17+/m0/s1
• InChIKey: FMOOVAHBBOOFGH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.678589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3011175
• LogD (pH = 7.4): 1.1456167
• Log P: 1.839936
• 摩尔折射率: 106.2172 cm^3
• 极化性: 40.763283 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.02
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5