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

• ChemBase编号: 831104
• 分子式: C30H31N5O4
• 平均质量: 525.59824
• 单一同位素质量: 525.2376045
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(OC)ccc1)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)Cc1cccc(c1)OC
• InChI: InChI=1S/C30H31N5O4/c1-38-25-15-9-10-21(16-25)18-34-19-24(35-20-26(32-33-35)30(37)39-2)17-27(34)29(36)31-28(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,20,24,27-28H,17-19H2,1-2H3,(H,31,36)/t24-,27+/m1/s1
• InChIKey: XEAVKMBYNLOQGD-SQHAQQRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.523114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.055457
• LogD (pH = 7.4): 4.2645144
• Log P: 4.358592
• 摩尔折射率: 158.0774 cm^3
• 极化性: 56.88263 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.65
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8