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

• ChemBase编号: 555312
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC(CC)CC)C(=O)NCc1nc2c(cc1)cccc2)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@H](C[C@H]1C(=O)NCc1ccc2c(n1)cccc2)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C25H32N6O3/c1-4-17(5-2)14-30-15-20(31-16-22(28-29-31)25(33)34-3)12-23(30)24(32)26-13-19-11-10-18-8-6-7-9-21(18)27-19/h6-11,16-17,20,23H,4-5,12-15H2,1-3H3,(H,26,32)/t20-,23-/m0/s1
• InChIKey: YGIAHMZIIFLSQT-REWPJTCUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8826248
• LogD (pH = 7.4): 2.6524608
• Log P: 3.380117
• 摩尔折射率: 139.0641 cm^3
• 极化性: 51.00216 Å^3
• 极化表面积: 102.24 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: 3.38
• LOG S: -5.09
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7