N-[2-(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)ethyl]-2-(4-fluorophenyl)acetamide

• ChemBase编号: 425937
• 分子式: C26H34FN5O
• 平均质量: 451.5794632
• 单一同位素质量: 451.27473895
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H34FN5O/c1-26(2)20-6-5-19(22(26)16-20)17-31-12-10-24-30-29-23(32(24)14-13-31)9-11-28-25(33)15-18-3-7-21(27)8-4-18/h3-5,7-8,20,22H,6,9-17H2,1-2H3,(H,28,33)/t20-,22-/m0/s1
• InChIKey: QPTRQBACDUIVIV-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(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)ethyl]-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-[2-(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)ethyl]-2-(4-fluorophenyl)acetamide
• 别名: N-[2-(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)ethyl]-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.776389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24528557
• LogD (pH = 7.4): 1.5267931
• Log P: 2.4693546
• 摩尔折射率: 129.8434 cm^3
• 极化性: 48.807587 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7