6-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 588598
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C21H28N4O3/c1-13(2)18-12-25(9-3-8-24(18)11-14-4-5-14)21(28)15-6-7-16-17(10-15)23-20(27)19(26)22-16/h6-7,10,13-14,18H,3-5,8-9,11-12H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: LEBKRZNYKKKOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.132206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4451756
• LogD (pH = 7.4): -0.108614735
• Log P: 1.5493867
• 摩尔折射率: 110.0789 cm^3
• 极化性: 40.69316 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.14
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4