methyl 1-[(3R,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 349644
• 分子式: C24H27N5O4S
• 平均质量: 481.56728
• 单一同位素质量: 481.17837537
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@@H](C[C@H]1C(=O)NCc1cccs1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H27N5O4S/c1-32-19-9-7-17(8-10-19)5-3-11-28-15-18(29-16-21(26-27-29)24(31)33-2)13-22(28)23(30)25-14-20-6-4-12-34-20/h3-10,12,16,18,22H,11,13-15H2,1-2H3,(H,25,30)/b5-3+/t18-,22+/m1/s1
• InChIKey: XEGWFTREXMEBFD-UZJMEQRQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-5-{[(2-thienylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.552775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0608718
• LogD (pH = 7.4): 3.0461287
• Log P: 3.0971487
• 摩尔折射率: 141.0031 cm^3
• 极化性: 49.503418 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.89
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8