methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 433174
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C24H33N5O3/c1-32-24(31)21-17-29(27-26-21)20-14-22(28(16-20)15-19-10-6-3-7-11-19)23(30)25-13-12-18-8-4-2-5-9-18/h2,4-5,8-9,17,19-20,22H,3,6-7,10-16H2,1H3,(H,25,30)/t20-,22-/m0/s1
• InChIKey: QNUBWERYHLTDCT-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73552364
• LogD (pH = 7.4): 2.5091531
• Log P: 3.4104943
• 摩尔折射率: 133.2188 cm^3
• 极化性: 47.356804 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 5.01
• LOG S: -5.18
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8