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

• ChemBase编号: 346797
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 466.26923898
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(CC)CC)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@@H](C[C@H]1C(=O)NCCc1c[nH]c2c1cccc2)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C25H34N6O3/c1-4-17(5-2)14-30-15-19(31-16-22(28-29-31)25(33)34-3)12-23(30)24(32)26-11-10-18-13-27-21-9-7-6-8-20(18)21/h6-9,13,16-17,19,23,27H,4-5,10-12,14-15H2,1-3H3,(H,26,32)/t19-,23+/m1/s1
• InChIKey: VESSYMSCKQBWCL-XXBNENTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.875195
• LogD (pH = 7.4): 2.6492434
• Log P: 3.5284135
• 摩尔折射率: 141.5065 cm^3
• 极化性: 51.432987 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.99
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8