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

• ChemBase编号: 650978
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C23H31N5/c1-3-27-9-8-20-6-4-18(10-23(20)27)12-28-13-19-5-7-21(28)14-26(11-19)15-22-17(2)24-16-25-22/h4,6,8-10,16,19,21H,3,5,7,11-15H2,1-2H3,(H,24,25)/t19-,21+/m0/s1
• InChIKey: RBPMMZVAOXZBHF-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-1H-indol-6-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethylindol-6-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-1H-indol-6-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: 14.055655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7870298
• LogD (pH = 7.4): 1.8060225
• Log P: 2.6684687
• 摩尔折射率: 115.2404 cm^3
• 极化性: 45.53212 Å^3
• 极化表面积: 40.09 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: 1
• Log P: 2.5
• LOG S: -3.08
• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 5