N-[(3R,4S)-4-cyclopropyl-1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 452263
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nnn(c1)C1CCNCC1)C(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C17H26N6O2/c1-11(24)19-15-9-22(8-14(15)12-2-3-12)17(25)16-10-23(21-20-16)13-4-6-18-7-5-13/h10,12-15,18H,2-9H2,1H3,(H,19,24)/t14-,15+/m1/s1
• InChIKey: OOLCOBRTXLYOBK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[1-(piperidin-4-yl)-1,2,3-triazole-4-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[1-(4-piperidinyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.109641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1592226
• LogD (pH = 7.4): -3.543326
• Log P: -0.93491894
• 摩尔折射率: 103.6986 cm^3
• 极化性: 35.414055 Å^3
• 极化表面积: 92.15 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: -2.27
• LOG S: -1.1
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4