(1R,3s,6r,8S)-4-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 642316
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c23-19(18-10-17(25-20-18)12-21-1-3-24-4-2-21)22-11-15-6-13-5-14(7-15)9-16(22)8-13/h10,13-16H,1-9,11-12H2/t13-,14+,15+,16-
• InChIKey: TVIHUVDKOTWMBO-SYMSYNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2949675
• LogD (pH = 7.4): 1.4629313
• Log P: 1.4655541
• 摩尔折射率: 94.5437 cm^3
• 极化性: 36.112297 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.74
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3