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

• ChemBase编号: 721727
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H27N5O4/c1-32-20-10-8-17(9-11-20)13-25-23(30)22-12-19(29-16-21(26-27-29)24(31)33-2)15-28(22)14-18-6-4-3-5-7-18/h3-11,16,19,22H,12-15H2,1-2H3,(H,25,30)/t19-,22-/m0/s1
• InChIKey: JVBWUHRPCWGUQF-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.701732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0035164
• LogD (pH = 7.4): 2.4096265
• Log P: 2.5743518
• 摩尔折射率: 133.7946 cm^3
• 极化性: 47.30917 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: 3.89
• LOG S: -4.13
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7