6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 504279
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C18H24N4O3/c1-10(2)12-8-22(9-15(12)21(3)4)18(25)11-5-6-13-14(7-11)20-17(24)16(23)19-13/h5-7,10,12,15H,8-9H2,1-4H3,(H,19,23)(H,20,24)/t12-,15+/m0/s1
• InChIKey: YNXFUNGUASYVLN-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.074985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1258063
• LogD (pH = 7.4): -0.56583714
• Log P: 0.7932727
• 摩尔折射率: 97.9587 cm^3
• 极化性: 35.905952 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.21
• LOG S: -2.84
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3