(2S,4R)-4-amino-N,N-diethyl-1-(2-hydroxy-3-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 789211
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)c2c(c(ccc2)C)O)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1O)C)N)CC
• InChI: InChI=1S/C17H25N3O3/c1-4-19(5-2)17(23)14-9-12(18)10-20(14)16(22)13-8-6-7-11(3)15(13)21/h6-8,12,14,21H,4-5,9-10,18H2,1-3H3/t12-,14+/m1/s1
• InChIKey: HXTQWSZMOCJIHE-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(2-hydroxy-3-methylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(2-hydroxy-3-methylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(2-hydroxy-3-methylbenzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.445781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5727112
• LogD (pH = 7.4): -0.26947463
• Log P: 0.5392345
• 摩尔折射率: 89.411 cm^3
• 极化性: 34.124584 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.34
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4