(1R,5R)-3-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 446445
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1C[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)c1[nH]c2c(c1C)cccc2F)C
• InChI: InChI=1S/C22H28FN3O/c1-14(2)9-10-25-11-16-7-8-17(25)13-26(12-16)22(27)20-15(3)18-5-4-6-19(23)21(18)24-20/h4-6,9,16-17,24H,7-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RJAAIUQDTKWNSJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.830672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.95512813
• LogD (pH = 7.4): 2.7226427
• Log P: 3.7245765
• 摩尔折射率: 108.1411 cm^3
• 极化性: 41.71939 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.49
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3