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

• ChemBase编号: 632380
• 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(C[C@H](C1)CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28FN3O2/c1-14-19(15(2)27-23-14)13-24-9-17-4-6-18(12-24)25(11-17)10-16-5-7-20(22)21(8-16)26-3/h5,7-8,17-18H,4,6,9-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: KLLNVSPKMMAAER-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41421062
• LogD (pH = 7.4): 1.2572179
• Log P: 2.736829
• 摩尔折射率: 104.9476 cm^3
• 极化性: 39.77434 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.85
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5