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

• ChemBase编号: 538942
• 分子式: C25H28ClN5O4
• 平均质量: 497.97392
• 单一同位素质量: 497.18298208
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(OC)ccc1)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)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H28ClN5O4/c1-34-21-8-4-6-18(12-21)14-30-15-20(31-16-22(28-29-31)25(33)35-2)13-23(30)24(32)27-10-9-17-5-3-7-19(26)11-17/h3-8,11-12,16,20,23H,9-10,13-15H2,1-2H3,(H,27,32)/t20-,23+/m1/s1
• InChIKey: XFNOWXRXDLFISN-OFNKIYASSA-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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-(3-methoxybenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.342081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1987455
• LogD (pH = 7.4): 3.3799372
• Log P: 3.4670577
• 摩尔折射率: 143.3544 cm^3
• 极化性: 51.04134 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.24
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8