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

• ChemBase编号: 430530
• 分子式: C27H30N6O4
• 平均质量: 502.5649
• 单一同位素质量: 502.23285347
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(OC)cccc1)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1c[nH]c2c1cccc2)Cc1ccccc1OC
• InChI: InChI=1S/C27H30N6O4/c1-36-25-10-6-3-7-19(25)15-32-16-20(33-17-23(30-31-33)27(35)37-2)13-24(32)26(34)28-12-11-18-14-29-22-9-5-4-8-21(18)22/h3-10,14,17,20,24,29H,11-13,15-16H2,1-2H3,(H,28,34)/t20-,24-/m0/s1
• InChIKey: XMTVTTHMMRUGHW-RDPSFJRHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.974194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8310186
• LogD (pH = 7.4): 2.8980112
• Log P: 2.9617748
• 摩尔折射率: 149.6361 cm^3
• 极化性: 54.336105 Å^3
• 极化表面积: 114.37 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: 2
• Log P: 2.79
• LOG S: -5.68
• 极化表面积: 114.37 Å^2
• 可自由旋转的化学键: 8