(2S,4S)-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 477185
• Molecular Formular: C26H38N4O
• Molecular Mass: 422.60612
• Monoisotopic Mass: 422.30456186
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1CCN(CC1)CC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H38N4O/c1-4-29-13-11-23(12-14-29)28-24-16-25(26(31)27-19(2)3)30(18-24)17-20-9-10-21-7-5-6-8-22(21)15-20/h5-10,15,19,23-25,28H,4,11-14,16-18H2,1-3H3,(H,27,31)/t24-,25-/m0/s1
• InChIKey: UOGHEPQIELAUSZ-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[(1-ethylpiperidin-4-yl)amino]-N-isopropyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(1-ethyl-4-piperidinyl)amino]-N-isopropyl-1-(2-naphthylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.667033
• LogD (pH = 7.4): -0.07989496
• Log P: 2.7515879
• Molar Refractivity: 128.2578 cm^3
• Polarizability: 51.70746 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.43
• LOG S: -2.81
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5