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

• ChemBase编号: 348128
• 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)Cc1ccc(cc1)CC)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(cc1)CC
• InChI: InChI=1S/C26H30ClN5O3/c1-3-18-7-9-20(10-8-18)15-31-16-22(32-17-23(29-30-32)26(34)35-2)14-24(31)25(33)28-12-11-19-5-4-6-21(27)13-19/h4-10,13,17,22,24H,3,11-12,14-16H2,1-2H3,(H,28,33)/t22-,24-/m0/s1
• InChIKey: PWPURVVJONAWRY-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-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-(4-ethylbenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.433038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0084815
• LogD (pH = 7.4): 4.4168754
• Log P: 4.582719
• 摩尔折射率: 146.5334 cm^3
• 极化性: 52.103127 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.43
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8