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-phenylacetamide

• ChemBase编号: 593269
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H33N5O/c1-25(2)20-9-8-19(21(25)15-20)17-29-11-10-22-27-28-23(30(22)13-12-29)16-26-24(31)14-18-6-4-3-5-7-18/h3-8,20-21H,9-17H2,1-2H3,(H,26,31)/t20-,21-/m0/s1
• InChIKey: OPWUIBOCODMACJ-SFTDATJTSA-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-phenylacetamide
• 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-phenylacetamide
• 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-phenylacetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.277271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5950942
• LogD (pH = 7.4): 1.1783222
• Log P: 2.08964
• 摩尔折射率: 124.9276 cm^3
• 极化性: 47.310562 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.53
• 极化表面积: 63.05 Å^2