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

• ChemBase编号: 680194
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(nc(c(o1)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)c1cscc1
• InChI: InChI=1S/C19H24N2OS/c1-12-18(20-19(22-12)16-2-3-23-11-16)10-21-9-15-5-13-4-14(6-15)8-17(21)7-13/h2-3,11,13-15,17H,4-10H2,1H3/t13-,14+,15+,17-
• InChIKey: PZBUZJWPATVRJV-IUGPZWINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[5-methyl-2-(thiophen-3-yl)-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-(thiophen-3-yl)-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-thienyl)-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): 0.46462333
• LogD (pH = 7.4): 1.9683552
• Log P: 3.743802
• 摩尔折射率: 103.1942 cm^3
• 极化性: 36.6085 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: 4.27
• LOG S: -4.23
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3