ethyl 4-[2-(2-aminoethyl)morpholine-4-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 675615
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)OCC
• InChI: InChI=1S/C16H25N3O4/c1-4-22-16(21)14-10(2)13(11(3)18-14)15(20)19-7-8-23-12(9-19)5-6-17/h12,18H,4-9,17H2,1-3H3
• InChIKey: UHPNYZLXBGMUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(2-aminoethyl)morpholine-4-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-[2-(2-aminoethyl)morpholine-4-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-{[2-(2-aminoethyl)-4-morpholinyl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.192088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5629928
• LogD (pH = 7.4): -1.8842854
• Log P: 0.23163314
• 摩尔折射率: 88.0908 cm^3
• 极化性: 33.259705 Å^3
• 极化表面积: 97.65 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.18
• 极化表面积: 97.65 Å^2
• 可自由旋转的化学键: 4