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

• ChemBase编号: 344058
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCCC1)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccs1)C1CCCC1
• InChI: InChI=1S/C19H25N5O3S/c1-27-19(26)16-12-24(22-21-16)14-9-17(23(11-14)13-5-2-3-6-13)18(25)20-10-15-7-4-8-28-15/h4,7-8,12-14,17H,2-3,5-6,9-11H2,1H3,(H,20,25)/t14-,17+/m1/s1
• InChIKey: OFJLBVUOVQPJKU-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-cyclopentyl-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-cyclopentyl-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-cyclopentyl-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: 7
• 里宾斯基五规则: true
• Acid pKa: 13.605072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24455312
• LogD (pH = 7.4): 1.8978263
• Log P: 2.2751331
• 摩尔折射率: 116.0219 cm^3
• 极化性: 40.550186 Å^3

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.8