(2S,4R)-4-amino-N-methyl-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 667838
• 分子式: C14H18N4O5S
• 平均质量: 354.38152
• 单一同位素质量: 354.0997907
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)c1cc2NC(=O)COc2cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2)N
• InChI: InChI=1S/C14H18N4O5S/c1-16-14(20)11-4-8(15)6-18(11)24(21,22)9-2-3-12-10(5-9)17-13(19)7-23-12/h2-3,5,8,11H,4,6-7,15H2,1H3,(H,16,20)(H,17,19)/t8-,11+/m1/s1
• InChIKey: RKZNCZXNUGGYSX-KCJUWKMLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.368103
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.8680563
• LogD (pH = 7.4): -3.6449735
• Log P: -1.9341121
• 摩尔折射率: 85.8416 cm^3
• 极化性: 33.639492 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.81
• LOG S: -1.55
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 2