(2S,4S)-4-amino-N-ethyl-1-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 598805
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: N1(C(=O)C23CC4(n5ncnc5)CC(C3)CC(C2)C4)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1)N
• InChI: InChI=1S/C20H30N6O2/c1-2-23-17(27)16-4-15(21)9-25(16)18(28)19-5-13-3-14(6-19)8-20(7-13,10-19)26-12-22-11-24-26/h11-16H,2-10,21H2,1H3,(H,23,27)/t13?,14?,15-,16-,19?,20?/m0/s1
• InChIKey: NKJKARXMOONAMU-KRAGSACOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3870864
• LogD (pH = 7.4): -2.1850746
• Log P: -0.44715905
• 摩尔折射率: 115.374 cm^3
• 极化性: 40.468197 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.83
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4