(3R,4S)-4-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 755802
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)c1nc[nH]n1
• InChI: InChI=1S/C20H21N5O2/c1-27-16-8-6-13(7-9-16)17-10-25(11-18(17)21)20(26)15-4-2-14(3-5-15)19-22-12-23-24-19/h2-9,12,17-18H,10-11,21H2,1H3,(H,22,23,24)/t17-,18+/m1/s1
• InChIKey: HWBNWCKANCVMMD-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.577369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2189852
• LogD (pH = 7.4): 0.20472494
• Log P: 1.3809497
• 摩尔折射率: 114.6934 cm^3
• 极化性: 39.63301 Å^3
• 极化表面积: 97.13 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: 1.29
• LOG S: -2.95
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 4