1-tert-butyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one

• ChemBase编号: 509284
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C1)C(C)(C)C)CC2)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)16-20-19-14-6-7-21(8-9-22(14)16)17(25)13-10-15(24)23(11-13)18(3,4)5/h12-13H,6-11H2,1-5H3
• InChIKey: UBXGGLGNVSYZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.091111556
• LogD (pH = 7.4): 0.0915509
• Log P: 0.091556504
• 摩尔折射率: 97.0415 cm^3
• 极化性: 36.638817 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.27
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3