(2S,4S)-4-(4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 857206
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1n(cc(n1)c1ccc(CN2CCN(CC2)C)cc1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C19H26N6O2/c1-23-6-8-24(9-7-23)12-14-2-4-15(5-3-14)18-13-25(22-21-18)16-10-17(19(26)27)20-11-16/h2-5,13,16-17,20H,6-12H2,1H3,(H,26,27)/t16-,17-/m0/s1
• InChIKey: SHUUQCQOPHFFSH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-(4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-L-proline

理论计算性质

JChem

• Acid pKa: 1.511519
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2229667
• LogD (pH = 7.4): -2.4690044
• Log P: -1.4821835
• 摩尔折射率: 113.7963 cm^3
• 极化性: 41.096474 Å^3
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.75
• LOG S: -3.33
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5