4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 433806
• 分子式: C27H29N5O7
• 平均质量: 535.54846
• 单一同位素质量: 535.20669829
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1ccc(cc1)OC)C(=O)Nc1cc2c(cc1)COC2)C(=O)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)Nc1ccc2c(c1)COC2)n1nnc(c1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C27H29N5O7/c1-36-21-8-4-16(5-9-21)12-31-13-20(32-24(27(35)38-3)23(29-30-32)26(34)37-2)11-22(31)25(33)28-19-7-6-17-14-39-15-18(17)10-19/h4-10,20,22H,11-15H2,1-3H3,(H,28,33)/t20-,22-/m0/s1
• InChIKey: KJYGTIBXQDFISE-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-ylamino)carbonyl]-1-(4-methoxybenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 13.24297
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5677538
• LogD (pH = 7.4): 2.3858256
• Log P: 2.4179292
• 摩尔折射率: 152.7649 cm^3
• 极化性: 53.60756 Å^3
• 极化表面积: 134.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.54
• 极化表面积: 134.11 Å^2
• 可自由旋转的化学键: 7