methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 560835
• 分子式: C26H30ClN5O3
• 平均质量: 496.0011
• 单一同位素质量: 495.20371753
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(cc(cc1)C)C)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)Cc1ccc(cc1C)C
• InChI: InChI=1S/C26H30ClN5O3/c1-17-7-8-20(18(2)11-17)14-31-15-22(32-16-23(29-30-32)26(34)35-3)13-24(31)25(33)28-10-9-19-5-4-6-21(27)12-19/h4-8,11-12,16,22,24H,9-10,13-15H2,1-3H3,(H,28,33)/t22-,24-/m0/s1
• InChIKey: KSJMBKJULIBOLJ-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-(2,4-dimethylbenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.545494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8247783
• LogD (pH = 7.4): 4.3844514
• Log P: 4.6515718
• 摩尔折射率: 146.9736 cm^3
• 极化性: 52.028275 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 5.85
• LOG S: -6.61
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8