methyl 1-[(3R,5S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-[(diphenylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 408548
• 分子式: C31H31N5O5
• 平均质量: 553.60834
• 单一同位素质量: 553.23251912
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc2c(OCCO2)cc1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H31N5O5/c1-39-31(38)25-20-36(34-33-25)24-17-26(35(19-24)18-21-12-13-27-28(16-21)41-15-14-40-27)30(37)32-29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,16,20,24,26,29H,14-15,17-19H2,1H3,(H,32,37)/t24-,26+/m1/s1
• InChIKey: GLLWQVVCTILGGO-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-[(diphenylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(diphenylmethylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-{[(diphenylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.336273
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9652386
• LogD (pH = 7.4): 3.9748573
• Log P: 4.0293956
• 摩尔折射率: 162.5716 cm^3
• 极化性: 58.682663 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.96
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 8