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]-2-(3-fluorophenyl)acetamide

• ChemBase编号: 416712
• 分子式: C25H32FN5O
• 平均质量: 437.5528832
• 单一同位素质量: 437.25908889
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H32FN5O/c1-25(2)19-7-6-18(21(25)14-19)16-30-9-8-22-28-29-23(31(22)11-10-30)15-27-24(32)13-17-4-3-5-20(26)12-17/h3-6,12,19,21H,7-11,13-16H2,1-2H3,(H,27,32)/t19-,21-/m0/s1
• InChIKey: VLZRFEUFZZLGFV-FPOVZHCZSA-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]-2-(3-fluorophenyl)acetamide
• 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]-2-(3-fluorophenyl)acetamide
• 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]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.612016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45239145
• LogD (pH = 7.4): 1.3210224
• Log P: 2.2323418
• 摩尔折射率: 125.144 cm^3
• 极化性: 46.96777 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6