1-({4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,3-oxazol-2-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 507877
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c1-21(2)8-15-9-22(3,12-21)13-26(15)20(27)17-11-28-19(24-17)10-25-14-23-16-6-4-5-7-18(16)25/h4-7,11,14-15H,8-10,12-13H2,1-3H3/t15-,22-/m1/s1
• InChIKey: FVNBALARPNFTQJ-IVZQSRNASA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,3-oxazol-2-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-({4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,3-oxazol-2-yl}methyl)-1,3-benzodiazole
• 别名: 1-[(4-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}-1,3-oxazol-2-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8401449
• LogD (pH = 7.4): 3.1122825
• Log P: 3.1177626
• 摩尔折射率: 105.589 cm^3
• 极化性: 41.775497 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.99
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3