(3R,4S)-4-(3-methoxyphenyl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 666612
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-27-16-9-5-6-14(10-16)17-11-24(12-18(17)21)20(26)19-13-25(23-22-19)15-7-3-2-4-8-15/h2-10,13,17-18H,11-12,21H2,1H3/t17-,18+/m1/s1
• InChIKey: UGBJWRKHMCLNEO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-(1-phenyl-1,2,3-triazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9272621
• LogD (pH = 7.4): 0.40866405
• Log P: 1.9687055
• 摩尔折射率: 102.7675 cm^3
• 极化性: 39.64253 Å^3
• 极化表面积: 86.27 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: 1
• Log P: 0.95
• LOG S: -2.66
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 4