5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 704722
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)7-8-23-10-15-3-5-17(23)12-24(11-15)20(25)16-4-6-18-19(9-16)22-13-21-18/h4,6-7,9,13,15,17H,3,5,8,10-12H2,1-2H3,(H,21,22)/t15-,17-/m1/s1
• InChIKey: RTPMEVYKICHGCG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazole
• 别名: 5-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.748323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.434948
• LogD (pH = 7.4): 1.416602
• Log P: 2.3359482
• 摩尔折射率: 100.83 cm^3
• 极化性: 39.42442 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: 2.14
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3