N-(2-{7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

• ChemBase编号: 584596
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)CN1C(=O)CC(C1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C27H36N6O3/c34-25-17-22(20-7-3-1-4-8-20)18-32(25)19-26(35)31-14-12-24-30-29-23(33(24)16-15-31)11-13-28-27(36)21-9-5-2-6-10-21/h1,3-4,7-8,21-22H,2,5-6,9-19H2,(H,28,36)
• InChIKey: FGELKIRVCOMYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{7-[2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.45982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63733196
• LogD (pH = 7.4): 0.63741356
• Log P: 0.6374146
• 摩尔折射率: 137.3049 cm^3
• 极化性: 52.306786 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -4.75
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 7