methyl 3-{[(2R)-2-carbamoylpyrrolidine-1-carbonyl]amino}-4-methoxybenzoate

• ChemBase编号: 570592
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: C(=O)(N1[C@@H](C(=O)N)CCC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCC[C@@H]1C(=O)N)OC
• InChI: InChI=1S/C15H19N3O5/c1-22-12-6-5-9(14(20)23-2)8-10(12)17-15(21)18-7-3-4-11(18)13(16)19/h5-6,8,11H,3-4,7H2,1-2H3,(H2,16,19)(H,17,21)/t11-/m1/s1
• InChIKey: RBZATVWNSDMIJW-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2R)-2-carbamoylpyrrolidine-1-carbonyl]amino}-4-methoxybenzoate
• IUPAC传统名: methyl 3-[(2R)-2-carbamoylpyrrolidine-1-carbonylamino]-4-methoxybenzoate
• 别名: methyl 3-({[(2R)-2-(aminocarbonyl)pyrrolidin-1-yl]carbonyl}amino)-4-methoxybenzoate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.62386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45936263
• LogD (pH = 7.4): 0.4593383
• Log P: 0.45936292
• 摩尔折射率: 83.0727 cm^3
• 极化性: 31.238813 Å^3
• 极化表面积: 110.96 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: -0.15
• LOG S: -2.73
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 5