ethyl 4-[3-(1-acetamido-3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate

• ChemBase编号: 686326
• 分子式: C21H36N6O3
• 平均质量: 420.54894
• 单一同位素质量: 420.28488904
• SMILES: c1(n2c(nn1)CCN(C1CCN(C(=O)OCC)CC1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C21H36N6O3/c1-5-30-21(29)26-9-6-17(7-10-26)25-11-8-19-23-24-20(27(19)13-12-25)18(14-15(2)3)22-16(4)28/h15,17-18H,5-14H2,1-4H3,(H,22,28)
• InChIKey: AHLLFZFOVQSTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(1-acetamido-3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(1-acetamido-3-methylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
• 别名: ethyl 4-{3-[1-(acetylamino)-3-methylbutyl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.325611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.165822
• LogD (pH = 7.4): -0.40571696
• Log P: 0.26850665
• 摩尔折射率: 116.232 cm^3
• 极化性: 44.31275 Å^3
• 极化表面积: 92.59 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: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -4.06
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4