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

• ChemBase编号: 454701
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(cc1)OC)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H29N5O4/c1-33-21-10-8-19(9-11-21)15-29-16-20(30-17-22(27-28-30)25(32)34-2)14-23(29)24(31)26-13-12-18-6-4-3-5-7-18/h3-11,17,20,23H,12-16H2,1-2H3,(H,26,31)/t20-,23-/m0/s1
• InChIKey: CKFZGNFSYBCUGH-REWPJTCUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.820748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5844226
• LogD (pH = 7.4): 2.7738879
• Log P: 2.863013
• 摩尔折射率: 138.5496 cm^3
• 极化性: 49.148914 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: 4.11
• LOG S: -4.61
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8