(6R)-6-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 484799
• 分子式: C19H22N6O4
• 平均质量: 398.41578
• 单一同位素质量: 398.17025321
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)[C@@H]2NC(=O)NC(=O)C2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)N[C@H](C1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H22N6O4/c26-15-10-14(20-18(28)21-15)17(27)24-8-6-13(7-9-24)16-22-23-19(29)25(16)11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,23,29)(H2,20,21,26,28)/t14-/m1/s1
• InChIKey: LDKUQOFEZVUXKT-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: (6R)-6-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione
• 别名: (6R)-6-{[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.436342
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.19811618
• LogD (pH = 7.4): -0.19848418
• Log P: -0.19811149
• 摩尔折射率: 101.6041 cm^3
• 极化性: 38.89992 Å^3
• 极化表面积: 123.21 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: 3
• Log P: -1.01
• LOG S: -2.55
• 极化表面积: 129.19 Å^2
• 可自由旋转的化学键: 4