N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-fluorobenzamide

• ChemBase编号: 342449
• 分子式: C24H30FN5O
• 平均质量: 423.5263032
• 单一同位素质量: 423.24343883
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H30FN5O/c1-24(2)18-7-6-17(20(24)13-18)15-29-9-8-21-27-28-22(30(21)11-10-29)14-26-23(31)16-4-3-5-19(25)12-16/h3-6,12,18,20H,7-11,13-15H2,1-2H3,(H,26,31)/t18-,20-/m0/s1
• InChIKey: MCTKULCGGMFTRV-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-fluorobenzamide
• IUPAC传统名: N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-fluorobenzamide
• 别名: N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.168792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4325495
• LogD (pH = 7.4): 1.340868
• Log P: 2.2521765
• 摩尔折射率: 121.0926 cm^3
• 极化性: 44.9172 Å^3
• 极化表面积: 63.05 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: 3.03
• LOG S: -5.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5