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

• ChemBase编号: 540054
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCCCC1)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)C1CCCCC1
• InChI: InChI=1S/C25H32N6O3/c1-34-25(33)22-16-31(29-28-22)19-13-23(30(15-19)18-7-3-2-4-8-18)24(32)26-12-11-17-14-27-21-10-6-5-9-20(17)21/h5-6,9-10,14,16,18-19,23,27H,2-4,7-8,11-13,15H2,1H3,(H,26,32)/t19-,23+/m1/s1
• InChIKey: OZWJMMVTZMUKBW-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-cyclohexyl-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-cyclohexyl-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-1-cyclohexyl-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: 15.118403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60300887
• LogD (pH = 7.4): 2.3763766
• Log P: 3.1942437
• 摩尔折射率: 139.5745 cm^3
• 极化性: 50.70556 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: 4.29
• LOG S: -5.56
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 7