(2S,4R)-4-amino-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 835443
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCCOc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCCOc1ccccc1)N
• InChI: InChI=1S/C16H23N3O3/c1-18-16(21)14-10-12(17)11-19(14)15(20)8-5-9-22-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11,17H2,1H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: UEBMGLRZPIRCFU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.302251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2221801
• LogD (pH = 7.4): -2.0203905
• Log P: -0.28246757
• 摩尔折射率: 82.741 cm^3
• 极化性: 32.646374 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.87
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6