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

• ChemBase编号: 742883
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)c2cc(no2)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C23H29N3O3/c1-14(2)19-12-20(29-24-19)23(27)26-13-18(15-4-6-17(28-3)7-5-15)22-21(26)16-8-10-25(22)11-9-16/h4-7,12,14,16,18,21-22H,8-11,13H2,1-3H3/t18-,21+,22+/m0/s1
• InChIKey: VEOKOWFUDSMUKY-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-isopropylisoxazol-5-yl)carbonyl]-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): 0.49954605
• LogD (pH = 7.4): 2.2132428
• Log P: 2.7099843
• 摩尔折射率: 111.5537 cm^3
• 极化性: 42.62854 Å^3
• 极化表面积: 58.81 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: 1.88
• LOG S: -3.69
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4