4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 600654
• 分子式: C30H39N5O6
• 平均质量: 565.66056
• 单一同位素质量: 565.29003399
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CCC1=C(CCCC1(C)C)C)C(=O)Nc1cc2c(cc1)COC2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)Nc1ccc2c(c1)COC2)CCC1=C(C)CCCC1(C)C)C(=O)OC
• InChI: InChI=1S/C30H39N5O6/c1-18-7-6-11-30(2,3)23(18)10-12-34-15-22(35-26(29(38)40-5)25(32-33-35)28(37)39-4)14-24(34)27(36)31-21-9-8-19-16-41-17-20(19)13-21/h8-9,13,22,24H,6-7,10-12,14-17H2,1-5H3,(H,31,36)/t22-,24-/m0/s1
• InChIKey: SBTJDMXPNAXXNX-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-{(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-ylamino)carbonyl]-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 10
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.28
• 极化表面积: 124.88 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 13.243383
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5889895
• LogD (pH = 7.4): 3.2902584
• Log P: 3.7568736
• 摩尔折射率: 166.2678 cm^3
• 极化性: 58.898067 Å^3
• 极化表面积: 124.88 Å^2
• 可自由旋转的化学键: 10