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

• ChemBase ID: 341850
• Molecular Formular: C21H29N5O4
• Molecular Mass: 415.48606
• Monoisotopic Mass: 415.22195443
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1occc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC1CCCCCC1)Cc1ccco1
• InChI: InChI=1S/C21H29N5O4/c1-29-21(28)18-14-26(24-23-18)16-11-19(25(12-16)13-17-9-6-10-30-17)20(27)22-15-7-4-2-3-5-8-15/h6,9-10,14-16,19H,2-5,7-8,11-13H2,1H3,(H,22,27)/t16-,19+/m1/s1
• InChIKey: YZYOUMBGEIFWLX-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-5-(cycloheptylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-5-(cycloheptylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3R,5S)-5-[(cycloheptylamino)carbonyl]-1-(2-furylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Polarizability: 42.433594 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.562288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2293489
• LogD (pH = 7.4): 2.2547119
• Log P: 2.3116357
• Molar Refractivity: 120.7249 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 1
• Log P: 3.86
• LOG S: -3.53