(2S,4S)-N-ethyl-4-{4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 685784
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1n(cc(n1)c1ccc(CN2CCOCC2)cc1)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c1-2-21-20(27)18-11-17(12-22-18)26-14-19(23-24-26)16-5-3-15(4-6-16)13-25-7-9-28-10-8-25/h3-6,14,17-18,22H,2,7-13H2,1H3,(H,21,27)/t17-,18-/m0/s1
• InChIKey: DCLAYZSCBZTECO-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.353344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8785868
• LogD (pH = 7.4): -1.0725847
• Log P: 0.8234815
• 摩尔折射率: 118.2882 cm^3
• 极化性: 42.801884 Å^3
• 极化表面积: 84.31 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: 6
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.69
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6