2-(2-oxopyrrolidin-1-yl)-N-[(3R,4S)-4-(propan-2-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 558558
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1nc(c[nH]1)CN1C[C@@H]([C@@H](NC(=O)CN2C(=O)CCC2)C1)C(C)C
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c[nH]nn1
• InChI: InChI=1S/C16H26N6O2/c1-11(2)13-8-21(7-12-6-17-20-19-12)9-14(13)18-15(23)10-22-5-3-4-16(22)24/h6,11,13-14H,3-5,7-10H2,1-2H3,(H,18,23)(H,17,19,20)/t13-,14+/m1/s1
• InChIKey: WHNGIYNKHQAQHB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-[(3R,4S)-4-(propan-2-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(1H-1,2,3-triazol-4-ylmethyl)-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.824943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0625641
• LogD (pH = 7.4): -0.7155047
• Log P: -0.6563973
• 摩尔折射率: 90.2446 cm^3
• 极化性: 34.571854 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.56
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6