(1S,4S)-2-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 598222
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1[C@H]2C[C@H](NC2)C1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C16H18ClN3O/c1-10-15(9-20-8-13-6-14(20)7-18-13)19-16(21-10)11-3-2-4-12(17)5-11/h2-5,13-14,18H,6-9H2,1H3/t13-,14-/m0/s1
• InChIKey: YYOINOKPRPWSML-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98370636
• LogD (pH = 7.4): -0.31757286
• Log P: 2.2384226
• 摩尔折射率: 92.8362 cm^3
• 极化性: 32.853165 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.64
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3