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

• ChemBase编号: 673533
• 分子式: C22H25N5O4S
• 平均质量: 455.53
• 单一同位素质量: 455.16272531
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1sccc1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C22H25N5O4S/c1-30-17-7-5-15(6-8-17)11-23-21(28)20-10-16(12-26(20)13-18-4-3-9-32-18)27-14-19(24-25-27)22(29)31-2/h3-9,14,16,20H,10-13H2,1-2H3,(H,23,28)/t16-,20-/m0/s1
• InChIKey: UFAGFAUTSJRLIX-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.54859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9818971
• LogD (pH = 7.4): 2.342892
• Log P: 2.4872332
• 摩尔折射率: 130.6845 cm^3
• 极化性: 46.00945 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.07
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7