3-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane

• ChemBase编号: 315819
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2CC3(CC(C2)(CN(C3)C)C)C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CC2(C)CN(CC(C1)(C2)C)C
• InChI: InChI=1S/C22H29N3O4/c1-21-11-22(2,13-24(3)12-21)15-25(14-21)20(26)18-9-29-19(23-18)10-28-17-7-5-16(27-4)6-8-17/h5-9H,10-15H2,1-4H3
• InChIKey: ZFTIJFCDLRDQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane
• IUPAC传统名: 3-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane
• 别名: 3-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.90124524
• LogD (pH = 7.4): 0.8198375
• Log P: 2.0833719
• 摩尔折射率: 109.0295 cm^3
• 极化性: 42.279278 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -3.04
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5