methyl 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-carboxylate

• ChemBase编号: 528915
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC1=CC[C@@H](C(=C)C)CC1)C(=O)NCc1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCc1ccco1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C24H31N5O4/c1-16(2)18-8-6-17(7-9-18)13-28-14-19(29-15-21(26-27-29)24(31)32-3)11-22(28)23(30)25-12-20-5-4-10-33-20/h4-6,10,15,18-19,22H,1,7-9,11-14H2,2-3H3,(H,25,30)/t18-,19+,22+/m1/s1
• InChIKey: PTKDKGDBXHREGR-DXIQSLLYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 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-carboxylate
• IUPAC传统名: methyl 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-carboxylate
• 别名: methyl 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-carboxylate

理论计算性质

JChem

• Acid pKa: 12.766243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0729388
• LogD (pH = 7.4): 2.3959737
• Log P: 2.5254152
• 摩尔折射率: 135.1034 cm^3
• 极化性: 47.442646 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.77
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8