methyl 1-[(3R,5S)-1-propyl-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 848524
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CCC)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)NCc1cccs1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C17H23N5O3S/c1-3-6-21-10-12(22-11-14(19-20-22)17(24)25-2)8-15(21)16(23)18-9-13-5-4-7-26-13/h4-5,7,11-12,15H,3,6,8-10H2,1-2H3,(H,18,23)/t12-,15+/m1/s1
• InChIKey: QLKKMGQEWHXRDS-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-propyl-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-propyl-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-propyl-5-{[(2-thienylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.563949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14621913
• LogD (pH = 7.4): 1.6060596
• Log P: 1.7997617
• 摩尔折射率: 108.8813 cm^3
• 极化性: 37.603863 Å^3

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.27