(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 632221
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)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)c1ccccc1c1nc[nH]n1)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)9-10-25-11-16-7-8-17(25)13-26(12-16)21(27)19-6-4-3-5-18(19)20-22-14-23-24-20/h3-6,9,14,16-17H,7-8,10-13H2,1-2H3,(H,22,23,24)/t16-,17-/m1/s1
• InChIKey: JONRGZHGYPBPQG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.967074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.110882714
• LogD (pH = 7.4): 1.8821857
• Log P: 2.466303
• 摩尔折射率: 120.1921 cm^3
• 极化性: 41.29454 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4