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

• ChemBase编号: 824235
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2c(C3CC3)ocn2)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C23H27N3O2/c1-14-2-4-15(5-3-14)18-12-26(20-16-8-10-25(11-9-16)21(18)20)23(27)19-22(17-6-7-17)28-13-24-19/h2-5,13,16-18,20-21H,6-12H2,1H3/t18-,20-,21-/m1/s1
• InChIKey: GOJIWGXJJWUTNO-HMXCVIKNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20111485
• LogD (pH = 7.4): 1.9657714
• Log P: 2.6727104
• 摩尔折射率: 107.6998 cm^3
• 极化性: 41.1402 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3