(2S,4S)-4-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-N-(pentan-3-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 668000
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1cc2c(OCO2)cc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-15(5-2)22(19(23)16-9-14(20)11-21(16)3)10-13-6-7-17-18(8-13)25-12-24-17/h6-8,14-16H,4-5,9-12,20H2,1-3H3/t14-,16-/m0/s1
• InChIKey: BAYIKJWSDKTVFZ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-N-(pentan-3-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-N-(pentan-3-yl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3613636
• LogD (pH = 7.4): -0.108817905
• Log P: 1.837871
• Molar Refractivity: 96.5449 cm^3
• Polarizability: 38.41972 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.51
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 6