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

• ChemBase编号: 790099
• 分子式: C24H26FN5O4
• 平均质量: 467.4927432
• 单一同位素质量: 467.19688256
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)F)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H26FN5O4/c1-33-20-9-5-16(6-10-20)12-26-23(31)22-11-19(30-15-21(27-28-30)24(32)34-2)14-29(22)13-17-3-7-18(25)8-4-17/h3-10,15,19,22H,11-14H2,1-2H3,(H,26,31)/t19-,22-/m0/s1
• InChIKey: VTGKWARCMYRIES-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.122233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7385833
• LogD (pH = 7.4): 2.6727087
• Log P: 2.7170537
• 摩尔折射率: 134.011 cm^3
• 极化性: 47.014694 Å^3
• 极化表面积: 98.58 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: 8
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.49
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7