(1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 634887
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H28N4O/c1-15-21(24-14-23-15)13-25-10-16-5-8-20(12-25)26(11-16)22(27)19-7-6-17-3-2-4-18(17)9-19/h6-7,9,14,16,20H,2-5,8,10-13H2,1H3,(H,23,24)/t16-,20+/m0/s1
• InChIKey: XBQKKFTVNZLYMJ-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20584029
• LogD (pH = 7.4): 1.946302
• Log P: 2.353504
• 摩尔折射率: 107.7189 cm^3
• 极化性: 40.77222 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3