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

• ChemBase编号: 830023
• 分子式: C22H24ClN5O4
• 平均质量: 457.91006
• 单一同位素质量: 457.15168195
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1occc1)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)Cc1ccco1
• InChI: InChI=1S/C22H24ClN5O4/c1-31-22(30)19-14-28(26-25-19)17-11-20(27(12-17)13-18-6-3-9-32-18)21(29)24-8-7-15-4-2-5-16(23)10-15/h2-6,9-10,14,17,20H,7-8,11-13H2,1H3,(H,24,29)/t17-,20-/m0/s1
• InChIKey: JTOKNAVBDGGMRO-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-(furan-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-(furan-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-furylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.052431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6263466
• LogD (pH = 7.4): 2.6311564
• Log P: 2.6849756
• 摩尔折射率: 129.2821 cm^3
• 极化性: 45.433407 Å^3
• 极化表面积: 102.49 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: 4.08
• LOG S: -4.59
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8