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

• ChemBase编号: 789185
• 分子式: C30H30FN5O4
• 平均质量: 543.5887032
• 单一同位素质量: 543.22818269
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(cc(cc1)OC)F)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H](C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C30H30FN5O4/c1-39-24-14-13-22(25(31)16-24)17-35-18-23(36-19-26(33-34-36)30(38)40-2)15-27(35)29(37)32-28(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,16,19,23,27-28H,15,17-18H2,1-2H3,(H,32,37)/t23-,27+/m1/s1
• InChIKey: KYVILWABRDIDQS-KCWPFWIISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.904667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8452902
• LogD (pH = 7.4): 4.4823804
• Log P: 4.5012937
• 摩尔折射率: 158.2938 cm^3
• 极化性: 56.55826 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: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.96
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8