(2S,4R)-4-amino-N,N-diethyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 543962
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)OCC(=O)N2)N)CC
• InChI: InChI=1S/C18H24N4O4/c1-3-21(4-2)18(25)14-8-12(19)9-22(14)17(24)11-5-6-13-15(7-11)26-10-16(23)20-13/h5-7,12,14H,3-4,8-10,19H2,1-2H3,(H,20,23)/t12-,14+/m1/s1
• InChIKey: XGQICGSONIAORT-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.364001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.691821
• LogD (pH = 7.4): -2.4896815
• Log P: -0.75221056
• 摩尔折射率: 97.156 cm^3
• 极化性: 36.62663 Å^3
• 极化表面积: 104.97 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: -1.03
• LOG S: -2.26
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 4