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

• ChemBase编号: 351861
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCCC1)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)C1CCCC1
• InChI: InChI=1S/C24H30N6O3/c1-33-24(32)21-15-30(28-27-21)18-12-22(29(14-18)17-6-2-3-7-17)23(31)25-11-10-16-13-26-20-9-5-4-8-19(16)20/h4-5,8-9,13,15,17-18,22,26H,2-3,6-7,10-12,14H2,1H3,(H,25,31)/t18-,22+/m1/s1
• InChIKey: HUEBNWSLFHHQCJ-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-cyclopentyl-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-cyclopentyl-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-1-cyclopentyl-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: 15.081344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3730792
• LogD (pH = 7.4): 2.1242077
• Log P: 2.749675
• 摩尔折射率: 134.9735 cm^3
• 极化性: 48.86515 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.97
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 7