(2S,4S)-4-amino-N-ethyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 700952
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1(C(=O)c2c(nccc2)NC)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccnc1NC)N
• InChI: InChI=1S/C14H21N5O2/c1-3-17-13(20)11-7-9(15)8-19(11)14(21)10-5-4-6-18-12(10)16-2/h4-6,9,11H,3,7-8,15H2,1-2H3,(H,16,18)(H,17,20)/t9-,11-/m0/s1
• InChIKey: NVXVHSBPGZYLIS-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-{[2-(methylamino)pyridin-3-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.126068
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7693236
• LogD (pH = 7.4): -2.3556442
• Log P: -0.61449945
• 摩尔折射率: 81.094 cm^3
• 极化性: 30.175554 Å^3
• 极化表面积: 100.35 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: 3
• Log P: -0.92
• LOG S: -1.85
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4