(1S,5R)-1,3,3-trimethyl-6-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 384814
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C23H27N5O3/c1-22(2)9-17-10-23(3,12-22)13-27(17)21(29)20-8-19(31-26-20)11-30-18-6-4-16(5-7-18)28-15-24-14-25-28/h4-8,14-15,17H,9-13H2,1-3H3/t17-,23-/m1/s1
• InChIKey: LXZYXGRPECSCBX-UZUQRXQVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.118847
• LogD (pH = 7.4): 3.1189435
• Log P: 3.1189446
• 摩尔折射率: 117.0639 cm^3
• 极化性: 44.427513 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.99
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5