1-(2-cyclohexylethyl)-3-hydroxy-3-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)piperidin-2-one

• ChemBase编号: 530700
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n12c(nnc1C)CCN(CC1(C(=O)N(CCC3CCCCC3)CCC1)O)CC2
• Canonical SMILES: Cc1nnc2n1CCN(CC2)CC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C21H35N5O2/c1-17-22-23-19-9-12-24(14-15-26(17)19)16-21(28)10-5-11-25(20(21)27)13-8-18-6-3-2-4-7-18/h18,28H,2-16H2,1H3
• InChIKey: BNBDTMIWQIBWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-[(3-methyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7504188
• LogD (pH = 7.4): 0.024104176
• Log P: 0.92401665
• 摩尔折射率: 110.833 cm^3
• 极化性: 42.198757 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.71
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5