(2S,4S)-4-amino-1-[2-(cyclohex-1-en-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 597220
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(C(=O)CC2=CCCCC2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CC1=CCCCC1)N
• InChI: InChI=1S/C15H25N3O2/c1-2-17-15(20)13-9-12(16)10-18(13)14(19)8-11-6-4-3-5-7-11/h6,12-13H,2-5,7-10,16H2,1H3,(H,17,20)/t12-,13-/m0/s1
• InChIKey: HAXJHHZOWTXDLJ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(cyclohex-1-en-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(cyclohex-1-en-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(cyclohex-1-en-1-ylacetyl)-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.729667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0114243
• LogD (pH = 7.4): -1.8096304
• Log P: -0.07171292
• 摩尔折射率: 78.7004 cm^3
• 极化性: 30.605648 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.05
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4