methyl 1-[(3R,5S)-5-(cycloheptylcarbamoyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 849338
• 分子式: C23H38N6O3
• 平均质量: 446.58622
• 单一同位素质量: 446.30053911
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCN(CC1)CC)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C23H38N6O3/c1-3-27-12-10-18(11-13-27)28-15-19(29-16-20(25-26-29)23(31)32-2)14-21(28)22(30)24-17-8-6-4-5-7-9-17/h16-19,21H,3-15H2,1-2H3,(H,24,30)/t19-,21+/m1/s1
• InChIKey: LHYUFRZWJPLXLS-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-(cycloheptylcarbamoyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-(cycloheptylcarbamoyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-[(cycloheptylamino)carbonyl]-1-(1-ethyl-4-piperidinyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.07923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0882452
• LogD (pH = 7.4): 0.008627493
• Log P: 1.9105301
• 摩尔折射率: 133.9211 cm^3
• 极化性: 47.78402 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.31
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5