(6R)-6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 441009
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)[C@@H]1NC(=O)NC(=O)C1)CC2
• Canonical SMILES: O=C1NC(=O)N[C@H](C1)C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C19H22N6O3/c26-17-12-14(20-19(28)21-17)18(27)24-9-8-16-23-22-15(25(16)11-10-24)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,20,21,26,28)/t14-/m1/s1
• InChIKey: LHRWMOOGQKRBED-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: (6R)-6-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,3-diazinane-2,4-dione
• 别名: (6R)-6-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.242084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4735358
• LogD (pH = 7.4): -0.4730721
• Log P: -0.47300366
• 摩尔折射率: 101.6923 cm^3
• 极化性: 38.204124 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.4
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4