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

• ChemBase编号: 496437
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H27N5/c1-15-21(24-14-23-15)13-25-9-17-2-4-19(12-25)26(11-17)10-16-3-5-20-18(8-16)6-7-22-20/h3,5-8,14,17,19,22H,2,4,9-13H2,1H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: JDMANLTXIYJXNR-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4116356
• LogD (pH = 7.4): 1.2014781
• Log P: 2.0879848
• 摩尔折射率: 105.5951 cm^3
• 极化性: 41.923218 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.08
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4