4,5-dimethyl 1-[(3S,5S)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 350839
• 分子式: C31H36N6O5
• 平均质量: 572.65474
• 单一同位素质量: 572.27471828
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CC1=CC[C@@H](C(=C)C)CC1)C(=O)NCc1nc2c(cc1)cccc2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccc2c(n1)cccc2)CC1=CC[C@H](CC1)C(=C)C)C(=O)OC
• InChI: InChI=1S/C31H36N6O5/c1-19(2)21-11-9-20(10-12-21)17-36-18-24(37-28(31(40)42-4)27(34-35-37)30(39)41-3)15-26(36)29(38)32-16-23-14-13-22-7-5-6-8-25(22)33-23/h5-9,13-14,21,24,26H,1,10-12,15-18H2,2-4H3,(H,32,38)/t21-,24+,26+/m1/s1
• InChIKey: MZVDXHLFKCUXJE-DSBYRVASSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-((3S,5S)-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-5-{[(2-quinolinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 13.21404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3035045
• LogD (pH = 7.4): 3.5298471
• Log P: 3.627773
• 摩尔折射率: 168.0144 cm^3
• 极化性: 61.59921 Å^3
• 极化表面积: 128.54 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.86
• 极化表面积: 128.54 Å^2
• 可自由旋转的化学键: 9