1-[2-(dimethylamino)ethyl]-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: 794646
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C1)CCN(C)C)CC2)C(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCn2c(CC1)nnc2C(C)C)C
• InChI: InChI=1S/C18H30N6O2/c1-13(2)17-20-19-15-5-6-22(9-10-24(15)17)18(26)14-11-16(25)23(12-14)8-7-21(3)4/h13-14H,5-12H2,1-4H3
• InChIKey: UXHOIQGPLWROHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.798879
• LogD (pH = 7.4): -2.0431259
• Log P: -0.9437586
• 摩尔折射率: 101.255 cm^3
• 极化性: 38.16818 Å^3
• 极化表面积: 74.57 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: 0
• Log P: -0.8
• LOG S: -2.47
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5