N-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 329475
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H21N5O2/c1-12-3-5-14(6-4-12)16-10-25(11-19(16)21-13(2)26)20(27)15-7-8-17-18(9-15)23-24-22-17/h3-9,16,19H,10-11H2,1-2H3,(H,21,26)(H,22,23,24)/t16-,19+/m0/s1
• InChIKey: IWQBKLCBIJXPPB-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.206271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6950547
• LogD (pH = 7.4): 1.6345043
• Log P: 1.6958882
• 摩尔折射率: 102.4427 cm^3
• 极化性: 39.489277 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.17
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3