methyl 1-[(3R,5S)-5-{[(4-methoxyphenyl)methyl]carbamoyl}-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 463771
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(C)C)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(C)C)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C27H33N5O4/c1-18(2)21-9-5-20(6-10-21)15-31-16-22(32-17-24(29-30-32)27(34)36-4)13-25(31)26(33)28-14-19-7-11-23(35-3)12-8-19/h5-12,17-18,22,25H,13-16H2,1-4H3,(H,28,33)/t22-,25+/m1/s1
• InChIKey: RNQKSJKXEGMBKR-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-{[(4-methoxyphenyl)methyl]carbamoyl}-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-[(4-isopropylphenyl)methyl]-5-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-(4-isopropylbenzyl)-5-{[(4-methoxybenzyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.654832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2754827
• LogD (pH = 7.4): 3.66329
• Log P: 3.819361
• 摩尔折射率: 147.9854 cm^3
• 极化性: 52.74601 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 5.32
• LOG S: -5.32
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7