methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 351239
• 分子式: C27H29N5O5
• 平均质量: 503.54966
• 单一同位素质量: 503.21686905
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(OCC=C)cccc1)C(=O)Nc1cc2c(cc1)COC2)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)COC2)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C27H29N5O5/c1-3-10-37-25-7-5-4-6-18(25)13-31-14-22(32-15-23(29-30-32)27(34)35-2)12-24(31)26(33)28-21-9-8-19-16-36-17-20(19)11-21/h3-9,11,15,22,24H,1,10,12-14,16-17H2,2H3,(H,28,33)/t22-,24+/m1/s1
• InChIKey: FTIBBBJWGWMZHJ-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-1-[2-(allyloxy)benzyl]-5-[(1,3-dihydro-2-benzofuran-5-ylamino)carbonyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.242971
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2632408
• LogD (pH = 7.4): 3.1830678
• Log P: 3.2257009
• 摩尔折射率: 150.0248 cm^3
• 极化性: 52.5435 Å^3
• 极化表面积: 107.81 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: 9
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.1
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 9