(1S,3R)-3-amino-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclopentane-1-carboxamide

• ChemBase编号: 716329
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: N1c2c(OCC1=O)cc(NC(=O)[C@@H]1C[C@H](N)CC1)cc2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C14H17N3O3/c15-9-2-1-8(5-9)14(19)16-10-3-4-11-12(6-10)20-7-13(18)17-11/h3-4,6,8-9H,1-2,5,7,15H2,(H,16,19)(H,17,18)/t8-,9+/m0/s1
• InChIKey: KLFNPQZNNOUWRX-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.703309
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.856836
• LogD (pH = 7.4): -2.4520555
• Log P: 0.023695722
• 摩尔折射率: 75.6163 cm^3
• 极化性: 28.22888 Å^3
• 极化表面积: 93.45 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: 4
• 质子供体: 3
• Log P: -1.0
• LOG S: -1.66
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 2