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

• ChemBase编号: 540297
• 分子式: C22H24ClN5O3S
• 平均质量: 473.97566
• 单一同位素质量: 473.12883833
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cscc1)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)Cc1cscc1
• InChI: InChI=1S/C22H24ClN5O3S/c1-31-22(30)19-13-28(26-25-19)18-10-20(27(12-18)11-16-6-8-32-14-16)21(29)24-7-5-15-3-2-4-17(23)9-15/h2-4,6,8-9,13-14,18,20H,5,7,10-12H2,1H3,(H,24,29)/t18-,20-/m0/s1
• InChIKey: KMFBYVFEIQNBJR-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.282048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1033573
• LogD (pH = 7.4): 3.311371
• Log P: 3.405171
• 摩尔折射率: 133.997 cm^3
• 极化性: 47.209896 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: 4.55
• LOG S: -5.49
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8