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

• ChemBase编号: 414690
• 分子式: C26H33N5O6
• 平均质量: 511.57012
• 单一同位素质量: 511.2430838
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CC1=CC[C@@H](C(=C)C)CC1)C(=O)NCc1occc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccco1)CC1=CC[C@H](CC1)C(=C)C)C(=O)OC
• InChI: InChI=1S/C26H33N5O6/c1-16(2)18-9-7-17(8-10-18)14-30-15-19(12-21(30)24(32)27-13-20-6-5-11-37-20)31-23(26(34)36-4)22(28-29-31)25(33)35-3/h5-7,11,18-19,21H,1,8-10,12-15H2,2-4H3,(H,27,32)/t18-,19+,21+/m1/s1
• InChIKey: KLBALVPTAONOCM-DYXWJJEUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.674874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2625953
• LogD (pH = 7.4): 2.376435
• Log P: 2.448893
• 摩尔折射率: 147.0062 cm^3
• 极化性: 51.929447 Å^3
• 极化表面积: 128.79 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: 2.88
• LOG S: -5.19
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 9