methyl 1-[(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 499409
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCc1nc2c(cc1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCc1ccc2c(n1)cccc2)CC=C(C)C
• InChI: InChI=1S/C24H28N6O3/c1-16(2)10-11-29-14-19(30-15-21(27-28-30)24(32)33-3)12-22(29)23(31)25-13-18-9-8-17-6-4-5-7-20(17)26-18/h4-10,15,19,22H,11-14H2,1-3H3,(H,25,31)/t19-,22-/m0/s1
• InChIKey: MNCDGNYYRUAFPO-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3S,5S)-1-(3-methyl-2-buten-1-yl)-5-{[(2-quinolinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.366405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2917695
• LogD (pH = 7.4): 2.5116863
• Log P: 2.6079226
• 摩尔折射率: 135.2361 cm^3
• 极化性: 48.91924 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.77
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7