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

• ChemBase编号: 552398
• 分子式: C29H32N6O3
• 平均质量: 512.60278
• 单一同位素质量: 512.25358891
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C/C(=C/c1ccccc1)/C)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)C/C(=C/c1ccccc1)/C)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H32N6O3/c1-20(14-21-8-4-3-5-9-21)17-34-18-23(35-19-26(32-33-35)29(37)38-2)15-27(34)28(36)30-13-12-22-16-31-25-11-7-6-10-24(22)25/h3-11,14,16,19,23,27,31H,12-13,15,17-18H2,1-2H3,(H,30,36)/b20-14+/t23-,27+/m1/s1
• InChIKey: QHJMDSZUJJNWOI-YGQUFRLJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3279817
• LogD (pH = 7.4): 3.7822864
• Log P: 3.9727232
• 摩尔折射率: 157.7735 cm^3
• 极化性: 57.18046 Å^3
• 极化表面积: 105.14 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: 7
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.41
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 9