(2S,4R)-4-amino-N-ethyl-1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 697256
• 分子式: C14H26N4O3
• 平均质量: 298.38124
• 单一同位素质量: 298.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCN1OCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCN1CCCCO1)N
• InChI: InChI=1S/C14H26N4O3/c1-2-16-14(20)12-9-11(15)10-18(12)13(19)5-7-17-6-3-4-8-21-17/h11-12H,2-10,15H2,1H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: RLDJHGXVRSDKIA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.472269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7611313
• LogD (pH = 7.4): -3.558793
• Log P: -1.8208634
• 摩尔折射率: 78.6947 cm^3
• 极化性: 31.257689 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.38
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5