(2S,4S)-N-ethyl-1-(1-ethylpiperidin-4-yl)-4-[2-(1H-imidazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 512081
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1cncc1)C1CCN(CC1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CC)NC(=O)Cn1cncc1
• InChI: InChI=1S/C19H32N6O2/c1-3-21-19(27)17-11-15(22-18(26)13-24-10-7-20-14-24)12-25(17)16-5-8-23(4-2)9-6-16/h7,10,14-17H,3-6,8-9,11-13H2,1-2H3,(H,21,27)(H,22,26)/t15-,17-/m0/s1
• InChIKey: CWUXBBADKXXBPO-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1-ethylpiperidin-4-yl)-4-[2-(1H-imidazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1-ethylpiperidin-4-yl)-4-[2-(imidazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1-ethylpiperidin-4-yl)-4-[(1H-imidazol-1-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.110747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5833554
• LogD (pH = 7.4): -3.1584492
• Log P: -1.2128899
• 摩尔折射率: 104.7958 cm^3
• 极化性: 40.633064 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.76
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7