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

• ChemBase编号: 466974
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1sccc1)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCCCCC1)Cc1cccs1
• InChI: InChI=1S/C20H27N5O3S/c1-28-20(27)17-14-25(22-21-17)15-11-18(19(26)23-8-4-2-3-5-9-23)24(12-15)13-16-7-6-10-29-16/h6-7,10,14-15,18H,2-5,8-9,11-13H2,1H3/t15-,18+/m1/s1
• InChIKey: BQWLISYSJHNCAD-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69086635
• LogD (pH = 7.4): 2.2074575
• Log P: 2.439042
• 摩尔折射率: 121.2484 cm^3
• 极化性: 42.381477 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.42
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5