(2S,4R)-4-[(adamantan-2-yl)amino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 413239
• Molecular Formular: C24H42N4O
• Molecular Mass: 402.61648
• Monoisotopic Mass: 402.33586198
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H42N4O/c1-3-6-27-7-4-21(5-8-27)28-15-20(14-22(28)24(29)25-2)26-23-18-10-16-9-17(12-18)13-19(23)11-16/h16-23,26H,3-15H2,1-2H3,(H,25,29)/t16?,17?,18?,19?,20-,22+,23?/m1/s1
• InChIKey: OAEVGSHUYUWHEB-MUBRYUIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(adamantan-2-yl)amino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(adamantan-2-ylamino)-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(2-adamantylamino)-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6747365
• LogD (pH = 7.4): -3.0899553
• Log P: 1.96258
• Molar Refractivity: 118.0018 cm^3
• Polarizability: 47.083824 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -1.7
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4