methyl 1-[(3R,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 685906
• 分子式: C22H28ClN5O3
• 平均质量: 445.94242
• 单一同位素质量: 445.18806746
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: C/C=C(/CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)Cl)n1nnc(c1)C(=O)OC)\C
• InChI: InChI=1S/C22H28ClN5O3/c1-4-15(2)12-27-13-18(28-14-19(25-26-28)22(30)31-3)11-20(27)21(29)24-9-8-16-6-5-7-17(23)10-16/h4-7,10,14,18,20H,8-9,11-13H2,1-3H3,(H,24,29)/b15-4+/t18-,20+/m1/s1
• InChIKey: QYSHFGQRIAGUIM-GTWHDPJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.658471
• LogD (pH = 7.4): 3.0859401
• Log P: 3.2615018
• 摩尔折射率: 131.3968 cm^3
• 极化性: 46.05031 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: 4.77
• LOG S: -5.17
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8