(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 758746
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)F)C)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C21H26FN3O2/c1-13-8-16(4-7-20(13)22)9-24-10-17-5-6-18(11-24)25(21(17)26)12-19-14(2)23-27-15(19)3/h4,7-8,17-18H,5-6,9-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: VHRLYCIVEQYCNM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(4-fluoro-3-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.714139
• LogD (pH = 7.4): 2.3688707
• Log P: 2.7483857
• 摩尔折射率: 103.1988 cm^3
• 极化性: 38.720016 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.57
• LOG S: -4.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4