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

• ChemBase编号: 365562
• 分子式: C23H25ClN6O3
• 平均质量: 468.936
• 单一同位素质量: 468.16766637
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ncccc1)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)Cc1ccccn1
• InChI: InChI=1S/C23H25ClN6O3/c1-33-23(32)20-15-30(28-27-20)19-12-21(29(14-19)13-18-7-2-3-9-25-18)22(31)26-10-8-16-5-4-6-17(24)11-16/h2-7,9,11,15,19,21H,8,10,12-14H2,1H3,(H,26,31)/t19-,21-/m0/s1
• InChIKey: ZJLSLFNBDXSWLF-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.058431
• LogD (pH = 7.4): 2.479375
• Log P: 2.4885283
• 摩尔折射率: 134.2121 cm^3
• 极化性: 47.63202 Å^3
• 极化表面积: 102.24 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: 3.4
• LOG S: -4.98
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8