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

• ChemBase ID: 466974
• Molecular Formular: C20H27N5O3S
• Molecular Mass: 417.52508
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3R,5S)-5-(1-azepanylcarbonyl)-1-(2-thienylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.69086635
• LogD (pH = 7.4): 2.2074575
• Log P: 2.439042
• Molar Refractivity: 121.2484 cm^3
• Polarizability: 42.381477 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.64
• LOG S: -2.42
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5