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]cyclohexanecarboxamide

• ChemBase编号: 401152
• 分子式: C25H39N5O
• 平均质量: 425.61006
• 单一同位素质量: 425.31546089
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H39N5O/c1-25(2)20-9-8-19(21(25)16-20)17-29-13-11-23-28-27-22(30(23)15-14-29)10-12-26-24(31)18-6-4-3-5-7-18/h8,18,20-21H,3-7,9-17H2,1-2H3,(H,26,31)/t20-,21-/m0/s1
• InChIKey: IGPXOOYXYFAFDN-SFTDATJTSA-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]cyclohexanecarboxamide
• 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]cyclohexanecarboxamide
• 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]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.570759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10882529
• LogD (pH = 7.4): 1.6632537
• Log P: 2.605815
• 摩尔折射率: 126.1073 cm^3
• 极化性: 48.03752 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: 2.52
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6