N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 313538
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(c2cc(C(=O)N[C@H]3C[C@H](N)CC3)ccc2OCC1=O)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C15H19N3O3/c1-18-12-6-9(2-5-13(12)21-8-14(18)19)15(20)17-11-4-3-10(16)7-11/h2,5-6,10-11H,3-4,7-8,16H2,1H3,(H,17,20)/t10-,11-/m1/s1
• InChIKey: AQZASTQZJLGQQL-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-3-oxo-2H-1,4-benzoxazine-6-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.850196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.537474
• LogD (pH = 7.4): -2.9883335
• Log P: -0.51869607
• 摩尔折射率: 77.6127 cm^3
• 极化性: 29.862007 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 0.05
• LOG S: -2.66
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2