(2S,4S)-4-amino-1-{2-[cyclopentyl(methyl)amino]acetyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 494491
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: N1(C(=O)CN(C2CCCC2)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CN(C1CCCC1)C)N
• InChI: InChI=1S/C15H28N4O2/c1-3-17-15(21)13-8-11(16)9-19(13)14(20)10-18(2)12-6-4-5-7-12/h11-13H,3-10,16H2,1-2H3,(H,17,21)/t11-,13-/m0/s1
• InChIKey: RLZOZNQQXDMJSZ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[cyclopentyl(methyl)amino]acetyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[cyclopentyl(methyl)amino]acetyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: N-cyclopentyl-N-methylglycyl-(4S)-4-amino-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.756786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.261937
• LogD (pH = 7.4): -3.2865
• Log P: -0.7220368
• 摩尔折射率: 81.9153 cm^3
• 极化性: 32.378 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.75
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5