(1S,5R)-3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 597477
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H22FN3O/c1-11-15-7-13(19)4-6-16(15)20-17(11)10-22-8-12-3-5-14(9-22)21(2)18(12)23/h4,6-7,12,14,20H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: AZDQHAAVQLMRDK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.810818
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19760965
• LogD (pH = 7.4): 1.8931967
• Log P: 2.3471987
• 摩尔折射率: 88.367 cm^3
• 极化性: 34.790043 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.1
• LOG S: -3.29
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2