(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-fluoro-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 475561
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3c(ccc(c3)F)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)F
• InChI: InChI=1S/C21H28FN3O2/c1-14-20(15(2)27-23-14)13-24-9-16-4-6-19(12-24)25(10-16)11-17-8-18(22)5-7-21(17)26-3/h5,7-8,16,19H,4,6,9-13H2,1-3H3/t16-,19+/m0/s1
• InChIKey: GVKDNPOPNIFQMV-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-fluoro-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-fluoro-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(5-fluoro-2-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 39.774017 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3483238
• LogD (pH = 7.4): 1.3611708
• Log P: 2.736829
• 摩尔折射率: 104.9476 cm^3

Provided by Chembridge

• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.96