(1R,3s,6r,8S)-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 782013
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C
• InChI: InChI=1S/C22H28N2O/c1-14-4-3-5-19(6-14)22-23-21(15(2)25-22)13-24-12-18-8-16-7-17(9-18)11-20(24)10-16/h3-6,16-18,20H,7-13H2,1-2H3/t16-,17+,18+,20-
• InChIKey: AAEUVOQEFULXCX-NXWIVVFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1546706
• LogD (pH = 7.4): 2.589108
• Log P: 4.4767814
• 摩尔折射率: 111.1296 cm^3
• 极化性: 39.73395 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.79
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3