(2R,3R,6R)-3-(4-methoxyphenyl)-5-(1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 826323
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1nocc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1nocc1
• InChI: InChI=1S/C20H23N3O3/c1-25-15-4-2-13(3-5-15)16-12-23(20(24)17-8-11-26-21-17)18-14-6-9-22(10-7-14)19(16)18/h2-5,8,11,14,16,18-19H,6-7,9-10,12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: RUBHWXNLEYJGCI-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(isoxazol-3-ylcarbonyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5243368
• LogD (pH = 7.4): 1.2171
• Log P: 1.8009411
• 摩尔折射率: 97.5113 cm^3
• 极化性: 37.194405 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: 0.74
• LOG S: -2.41
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3