(1R,3s,6r,8S)-4-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 380338
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H25N3O3/c28-24(27-13-17-7-15-6-16(8-17)10-19(27)9-15)23-12-21(30-26-23)14-29-20-3-4-22-18(11-20)2-1-5-25-22/h1-5,11-12,15-17,19H,6-10,13-14H2/t15-,16+,17+,19-
• InChIKey: ILUBCPGLDLYOGN-DQMAVYJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-({5-[(6-quinolinyloxy)methyl]-3-isoxazolyl}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): 3.4147365
• LogD (pH = 7.4): 3.46641
• Log P: 3.4671144
• 摩尔折射率: 111.9236 cm^3
• 极化性: 44.09967 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.07
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4