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

• ChemBase ID: 313395
• Molecular Formular: C22H32N6O3S
• Molecular Mass: 460.59288
• Monoisotopic Mass: 460.22565991
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCN(CC1)CCC)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCc1cccs1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C22H32N6O3S/c1-3-8-26-9-6-16(7-10-26)27-14-17(28-15-19(24-25-28)22(30)31-2)12-20(27)21(29)23-13-18-5-4-11-32-18/h4-5,11,15-17,20H,3,6-10,12-14H2,1-2H3,(H,23,29)/t17-,20+/m1/s1
• InChIKey: RHCNJDFVMDBERX-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-1-(1-propylpiperidin-4-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-(1-propylpiperidin-4-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-((3R,5S)-1-(1-propyl-4-piperidinyl)-5-{[(2-thienylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0301352
• LogD (pH = 7.4): -0.3432219
• Log P: 1.8265678
• Molar Refractivity: 134.3324 cm^3
• Polarizability: 47.57667 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.67
• LOG S: -3.45
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6