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

• ChemBase编号: 490810
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CC(F)(F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2/c1-10-14(11(2)24-20-10)9-21-6-12-3-4-13(8-21)22(7-12)15(23)5-16(17,18)19/h12-13H,3-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: QLENLIYQYXZGSD-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.844084
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2082243
• LogD (pH = 7.4): 0.5615179
• Log P: 1.3191825
• 摩尔折射率: 83.486 cm^3
• 极化性: 30.766312 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: 1.99
• LOG S: -3.42
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4