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

• ChemBase编号: 563566
• 分子式: C24H33ClN6O3
• 平均质量: 489.01022
• 单一同位素质量: 488.23026663
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCN(CC1)CC)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)Cl)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H33ClN6O3/c1-3-29-11-8-19(9-12-29)30-15-20(31-16-21(27-28-31)24(33)34-2)14-22(30)23(32)26-10-7-17-5-4-6-18(25)13-17/h4-6,13,16,19-20,22H,3,7-12,14-15H2,1-2H3,(H,26,32)/t20-,22+/m1/s1
• InChIKey: JOQSOUSXKYMAPW-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.538472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7129418
• LogD (pH = 7.4): 0.3822063
• Log P: 2.2838697
• 摩尔折射率: 142.4783 cm^3
• 极化性: 50.776157 Å^3
• 极化表面积: 92.59 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: 2.42
• LOG S: -4.2
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7