4,5-dimethyl 1-[(3S,5S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5-[(furan-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 424432
• 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]2C([C@H]1C2)(C)C)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]2C[C@@H]1C2(C)C)C(=O)OC
• InChI: InChI=1S/C26H33N5O6/c1-26(2)16-8-7-15(19(26)10-16)13-30-14-17(11-20(30)23(32)27-12-18-6-5-9-37-18)31-22(25(34)36-4)21(28-29-31)24(33)35-3/h5-7,9,16-17,19-20H,8,10-14H2,1-4H3,(H,27,32)/t16-,17-,19-,20-/m0/s1
• InChIKey: DKCSDIFVPFVLQH-ZULIPRJHSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5-[(furan-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-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5-[(furan-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-((3S,5S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5-{[(2-furylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 12.785071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5064931
• LogD (pH = 7.4): 1.880733
• Log P: 2.030742
• 摩尔折射率: 145.2482 cm^3
• 极化性: 51.4621 Å^3
• 极化表面积: 128.79 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: 10
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.79
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 8