(3S,4S)-N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 473603
• 分子式: C17H21FN4O5
• 平均质量: 380.3708432
• 单一同位素质量: 380.14959801
• SMILES: N1(C(=O)Nc2cc3c(OCC(=O)N3)c(c2)F)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H21FN4O5/c18-11-5-10(6-12-16(11)27-9-15(24)20-12)19-17(25)22-7-13(14(23)8-22)21-1-3-26-4-2-21/h5-6,13-14,23H,1-4,7-9H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1
• InChIKey: DOEILQYYJLFHKA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.255143
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3966216
• LogD (pH = 7.4): -0.7148102
• Log P: -0.6931159
• 摩尔折射率: 95.1319 cm^3
• 极化性: 35.325718 Å^3
• 极化表面积: 103.37 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: -1.24
• LOG S: -2.22
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 2