methyl 1-[(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 608516
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1)CC=C(C)C
• InChI: InChI=1S/C22H29N5O3/c1-16(2)10-12-26-14-18(27-15-19(24-25-27)22(29)30-3)13-20(26)21(28)23-11-9-17-7-5-4-6-8-17/h4-8,10,15,18,20H,9,11-14H2,1-3H3,(H,23,28)/t18-,20-/m0/s1
• InChIKey: CBRLEZZPFZWJIZ-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3S,5S)-1-(3-methyl-2-buten-1-yl)-5-{[(2-phenylethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.08552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1500311
• LogD (pH = 7.4): 2.5125005
• Log P: 2.657457
• 摩尔折射率: 126.592 cm^3
• 极化性: 44.159878 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.43
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8