N-({7-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide

• ChemBase编号: 521117
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n12c(nnc1CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H27N5O3/c1-31-19-5-3-2-4-17(19)22(29)24-14-21-26-25-20-8-9-27(10-11-28(20)21)23(30)18-13-15-6-7-16(18)12-15/h2-7,15-16,18H,8-14H2,1H3,(H,24,29)/t15-,16+,18+/m1/s1
• InChIKey: XFWSQSPVKPAJRQ-RYRKJORJSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide
• IUPAC传统名: N-({7-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide
• 别名: N-({7-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.96311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5564972
• LogD (pH = 7.4): 0.5565536
• Log P: 0.5565544
• 摩尔折射率: 118.3877 cm^3
• 极化性: 43.956146 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -4.87
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4