methyl (2S,4S)-1-methyl-4-[3-(1,2-oxazinan-2-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 704949
• 分子式: C14H25N3O4
• 平均质量: 299.366
• 单一同位素质量: 299.1845063
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCN1OCCCC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C14H25N3O4/c1-16-10-11(9-12(16)14(19)20-2)15-13(18)5-7-17-6-3-4-8-21-17/h11-12H,3-10H2,1-2H3,(H,15,18)/t11-,12-/m0/s1
• InChIKey: LSBHNXOBURJCDJ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[3-(1,2-oxazinan-2-yl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[3-(1,2-oxazinan-2-yl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[3-(1,2-oxazinan-2-yl)propanoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.570281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4592868
• LogD (pH = 7.4): -0.8726841
• Log P: -0.8565585
• 摩尔折射率: 77.1689 cm^3
• 极化性: 30.830442 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.02
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6