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

• ChemBase编号: 358535
• 分子式: C26H30ClN5O3
• 平均质量: 496.0011
• 单一同位素质量: 495.20371753
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CCCc1ccccc1)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)CCCc1ccccc1
• InChI: InChI=1S/C26H30ClN5O3/c1-35-26(34)23-18-32(30-29-23)22-16-24(25(33)28-13-12-20-9-5-11-21(27)15-20)31(17-22)14-6-10-19-7-3-2-4-8-19/h2-5,7-9,11,15,18,22,24H,6,10,12-14,16-17H2,1H3,(H,28,33)/t22-,24+/m1/s1
• InChIKey: KIWVCDFXSSONJB-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.519128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0525625
• LogD (pH = 7.4): 3.7897956
• Log P: 4.357959
• 摩尔折射率: 146.2472 cm^3
• 极化性: 52.107716 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: 5.54
• LOG S: -6.25
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10