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

• ChemBase编号: 577947
• 分子式: C26H30ClN5O4
• 平均质量: 512.0005
• 单一同位素质量: 511.19863215
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(cc1)OCC)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCCc1cccc(c1)Cl)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H30ClN5O4/c1-3-36-22-9-7-19(8-10-22)15-31-16-21(32-17-23(29-30-32)26(34)35-2)14-24(31)25(33)28-12-11-18-5-4-6-20(27)13-18/h4-10,13,17,21,24H,3,11-12,14-16H2,1-2H3,(H,28,33)/t21-,24-/m0/s1
• InChIKey: VQYDGSRFDCUFSY-URXFXBBRSA-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-ethoxyphenyl)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-ethoxyphenyl)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-ethoxybenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.248089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.556181
• LogD (pH = 7.4): 3.7368662
• Log P: 3.8238657
• 摩尔折射率: 148.103 cm^3
• 极化性: 52.876312 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.97
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8