2-cyclopentyl-N-[(3R,5S)-5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 783907
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)[C@H]2NC[C@@H](C2)NC(=O)CC2CCCC2)CC1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)CC1CCCC1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H32N6O2/c1-25-13-22-24-19(25)15-6-8-26(9-7-15)20(28)17-11-16(12-21-17)23-18(27)10-14-4-2-3-5-14/h13-17,21H,2-12H2,1H3,(H,23,27)/t16-,17+/m1/s1
• InChIKey: OOWPZYUAXRWVAO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(3R,5S)-5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[(3R,5S)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: 2-cyclopentyl-N-((3R,5S)-5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.519067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5365915
• LogD (pH = 7.4): -2.066432
• Log P: -0.49740836
• 摩尔折射率: 107.58 cm^3
• 极化性: 41.117584 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.73
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5