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

• ChemBase编号: 448123
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[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)[nH]cc2
• InChI: InChI=1S/C21H25N5O/c1-14-20(24-13-23-14)12-25-9-15-2-5-18(11-25)26(10-15)21(27)17-4-3-16-6-7-22-19(16)8-17/h3-4,6-8,13,15,18,22H,2,5,9-12H2,1H3,(H,23,24)/t15-,18+/m0/s1
• InChIKey: PDVHYUAWCBUYRO-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-indole-6-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-indole-6-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-indol-6-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: 14.013983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6614271
• LogD (pH = 7.4): 1.062558
• Log P: 1.4445803
• 摩尔折射率: 105.9242 cm^3
• 极化性: 41.346462 Å^3
• 极化表面积: 68.02 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: 2
• Log P: 0.63
• LOG S: -2.39
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3