1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 332126
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H22FN3O/c1-11-15(14-3-2-4-16(19)18(14)21-11)9-17(23)22-12-5-6-13(22)10-20-8-7-12/h2-4,12-13,20-21H,5-10H2,1H3/t12-,13+/m1/s1
• InChIKey: YRZZYMSQBFKUEB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
• 别名: (1S*,6R*)-9-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.185536
• LogD (pH = 7.4): 0.4117445
• Log P: 1.7417918
• 摩尔折射率: 87.936 cm^3
• 极化性: 34.7951 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.36
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2