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

• ChemBase编号: 573543
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)C2(CC2)c2ccccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccccc1)N
• InChI: InChI=1S/C16H21N3O2/c1-18-14(20)13-9-12(17)10-19(13)15(21)16(7-8-16)11-5-3-2-4-6-11/h2-6,12-13H,7-10,17H2,1H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: OOWGZLIKYDWYGT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[(1-phenylcyclopropyl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.647905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7951398
• LogD (pH = 7.4): -1.5933379
• Log P: 0.14456941
• 摩尔折射率: 79.3197 cm^3
• 极化性: 31.228683 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.56
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3