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

• ChemBase编号: 442236
• 分子式: C24H26N6O4
• 平均质量: 462.50104
• 单一同位素质量: 462.20155334
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cocc1)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)Cc1cocc1
• InChI: InChI=1S/C24H26N6O4/c1-33-24(32)21-14-30(28-27-21)18-10-22(29(13-18)12-16-7-9-34-15-16)23(31)25-8-6-17-11-26-20-5-3-2-4-19(17)20/h2-5,7,9,11,14-15,18,22,26H,6,8,10,12-13H2,1H3,(H,25,31)/t18-,22-/m0/s1
• InChIKey: LMFFTLDHPFHPRO-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-(furan-3-ylmethyl)-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-(furan-3-ylmethyl)-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-1-(3-furylmethyl)-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: 14.72634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2538608
• LogD (pH = 7.4): 2.2122872
• Log P: 2.2596917
• 摩尔折射率: 135.6863 cm^3
• 极化性: 48.694927 Å^3
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.55
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 8