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

• ChemBase编号: 358429
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2c(onc2)C)[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)c1cnoc1C
• InChI: InChI=1S/C21H25N3O2/c1-13-3-5-15(6-4-13)18-12-24(21(25)17-11-22-26-14(17)2)19-16-7-9-23(10-8-16)20(18)19/h3-6,11,16,18-20H,7-10,12H2,1-2H3/t18-,19+,20+/m0/s1
• InChIKey: KSPJLULKLQAYBF-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14714603
• LogD (pH = 7.4): 1.6126939
• Log P: 2.2857447
• 摩尔折射率: 101.611 cm^3
• 极化性: 38.18681 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2