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

• ChemBase编号: 825797
• 分子式: C23H32ClN5O3
• 平均质量: 461.98488
• 单一同位素质量: 461.21936759
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(CC)CC)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)Cl)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C23H32ClN5O3/c1-4-16(5-2)13-28-14-19(29-15-20(26-27-29)23(31)32-3)12-21(28)22(30)25-10-9-17-7-6-8-18(24)11-17/h6-8,11,15-16,19,21H,4-5,9-10,12-14H2,1-3H3,(H,25,30)/t19-,21+/m1/s1
• InChIKey: GDVKGRWDCZXHOI-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.532546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3709167
• LogD (pH = 7.4): 3.1448238
• Log P: 4.033696
• 摩尔折射率: 135.2248 cm^3
• 极化性: 48.131252 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.99
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8