(1S,5R)-6-(3-fluoro-4-methylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 376232
• 分子式: C16H21FN2O
• 平均质量: 276.3491432
• 单一同位素质量: 276.16379152
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C16H21FN2O/c1-11-3-5-13(7-15(11)17)16(20)19-9-12-4-6-14(19)10-18(2)8-12/h3,5,7,12,14H,4,6,8-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: VLFRRVICSGLXTP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoro-4-methylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoro-4-methylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoro-4-methylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5308572
• LogD (pH = 7.4): 1.220376
• Log P: 2.3445673
• 摩尔折射率: 78.0589 cm^3
• 极化性: 29.386703 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.8
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1