methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 829776
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1nc(ccc1)C)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC1CCCCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H32N6O3/c1-16-8-7-11-18(24-16)13-28-14-19(29-15-20(26-27-29)23(31)32-2)12-21(28)22(30)25-17-9-5-3-4-6-10-17/h7-8,11,15,17,19,21H,3-6,9-10,12-14H2,1-2H3,(H,25,30)/t19-,21-/m0/s1
• InChIKey: BCKDCFBNDJUAPK-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3S,5S)-5-[(cycloheptylamino)carbonyl]-1-[(6-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.800154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.696034
• LogD (pH = 7.4): 2.2329233
• Log P: 2.2465587
• 摩尔折射率: 130.2464 cm^3
• 极化性: 46.398823 Å^3
• 极化表面积: 102.24 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: 3.68
• LOG S: -4.43
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6