methyl 1-[(3R,5S)-5-[(2-phenylethyl)carbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 760084
• 分子式: C25H36N6O3
• 平均质量: 468.59174
• 单一同位素质量: 468.28488904
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCN(CC1)CCC)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H36N6O3/c1-3-13-29-14-10-20(11-15-29)30-17-21(31-18-22(27-28-31)25(33)34-2)16-23(30)24(32)26-12-9-19-7-5-4-6-8-19/h4-8,18,20-21,23H,3,9-17H2,1-2H3,(H,26,32)/t21-,23+/m1/s1
• InChIKey: JSQNDDSSSCLREB-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.080067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8949058
• LogD (pH = 7.4): 0.015445658
• Log P: 2.2023475
• 摩尔折射率: 142.1975 cm^3
• 极化性: 50.72408 Å^3
• 极化表面积: 92.59 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: 2.24
• LOG S: -3.87
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7