(1S,5S,6S,7R)-3-cyclohexyl-6-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 617012
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: [C@@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2c1nc(n[nH]1)CCc1ccccc1)C=C3)C1CCCCC1
• Canonical SMILES: O=C1N(C[C@@]23[C@@H]1[C@H]([C@H](O3)C=C2)c1[nH]nc(n1)CCc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C24H28N4O2/c29-23-21-20(22-25-19(26-27-22)12-11-16-7-3-1-4-8-16)18-13-14-24(21,30-18)15-28(23)17-9-5-2-6-10-17/h1,3-4,7-8,13-14,17-18,20-21H,2,5-6,9-12,15H2,(H,25,26,27)/t18-,20+,21-,24-/m1/s1
• InChIKey: UVWISYWFXPLRPL-LOCCHRAXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,6S,7R)-3-cyclohexyl-6-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1S,5S,6S,7R)-3-cyclohexyl-6-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aS*,6R*,7S*,7aS*)-2-cyclohexyl-7-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 8.772968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5195394
• LogD (pH = 7.4): 3.5023336
• Log P: 3.5198383
• 摩尔折射率: 115.6295 cm^3
• 极化性: 43.90272 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.89
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5