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]-4-methoxybenzamide

• ChemBase编号: 517104
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H35N5O2/c1-26(2)20-7-4-19(22(26)16-20)17-30-13-11-24-29-28-23(31(24)15-14-30)10-12-27-25(32)18-5-8-21(33-3)9-6-18/h4-6,8-9,20,22H,7,10-17H2,1-3H3,(H,27,32)/t20-,22-/m0/s1
• InChIKey: UYUBASWUBAPJQD-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]-4-methoxybenzamide
• 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]-4-methoxybenzamide
• 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]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.072067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5258243
• LogD (pH = 7.4): 1.2462547
• Log P: 2.188816
• 摩尔折射率: 132.0388 cm^3
• 极化性: 49.610783 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.24
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6