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

• ChemBase编号: 533610
• 分子式: C20H26ClN5O3
• 平均质量: 419.90514
• 单一同位素质量: 419.1724174
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CCC)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCCc1cccc(c1)Cl)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C20H26ClN5O3/c1-3-9-25-12-16(26-13-17(23-24-26)20(28)29-2)11-18(25)19(27)22-8-7-14-5-4-6-15(21)10-14/h4-6,10,13,16,18H,3,7-9,11-12H2,1-2H3,(H,22,27)/t16-,18-/m0/s1
• InChIKey: VMTQEVXGBBHSRF-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7778445
• LogD (pH = 7.4): 2.4194922
• Log P: 2.779586
• 摩尔折射率: 121.5512 cm^3
• 极化性: 42.628876 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: 2.96
• LOG S: -4.51
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6