methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 676610
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)N1CCCCCC1)CC=C(C)C
• InChI: InChI=1S/C20H31N5O3/c1-15(2)8-11-24-13-16(25-14-17(21-22-25)20(27)28-3)12-18(24)19(26)23-9-6-4-5-7-10-23/h8,14,16,18H,4-7,9-13H2,1-3H3/t16-,18-/m0/s1
• InChIKey: HYNNHIVILXCJED-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-(1-azepanylcarbonyl)-1-(3-methyl-2-buten-1-yl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Log P: 2.1629338
• 摩尔折射率: 118.8641 cm^3
• 极化性: 41.22186 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46671703
• LogD (pH = 7.4): 1.9527949

Provided by Chembridge

• Log P: 3.86
• LOG S: -2.64
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0