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

• ChemBase编号: 712894
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: [C@@H]12[C@]3(O[C@@H]([C@@H]1c1nc(n[nH]1)Cc1ccccc1)C=C3)CN(C2=O)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C[C@@]23[C@@H]1[C@@H](c1[nH]nc(n1)Cc1ccccc1)[C@H](O3)C=C2
• InChI: InChI=1S/C23H21N5O2/c29-22-20-19(21-25-18(26-27-21)12-15-6-2-1-3-7-15)17-9-10-23(20,30-17)14-28(22)13-16-8-4-5-11-24-16/h1-11,17,19-20H,12-14H2,(H,25,26,27)/t17-,19+,20-,23-/m1/s1
• InChIKey: IVCMJFZVYOOWIN-RKCFAAOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9964724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.035095
• LogD (pH = 7.4): 1.959089
• Log P: 2.054282
• 摩尔折射率: 111.9478 cm^3
• 极化性: 42.352562 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.56
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5