(2R,3S,6R)-3-(4-methylphenyl)-5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 407363
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1cc(no1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C23H31N3O/c1-15(2)21-12-19(27-24-21)13-26-14-20(17-6-4-16(3)5-7-17)23-22(26)18-8-10-25(23)11-9-18/h4-7,12,15,18,20,22-23H,8-11,13-14H2,1-3H3/t20-,22-,23-/m1/s1
• InChIKey: SCFYSMPLBJCPBC-YMPZKCBVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(4-methylphenyl)-5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(3-isopropyl-5-isoxazolyl)methyl]-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): 0.4567422
• LogD (pH = 7.4): 1.8966473
• Log P: 4.0244813
• 摩尔折射率: 109.8026 cm^3
• 极化性: 42.324306 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.7
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4