(2S,4R)-N,N-diethyl-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 683943
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cc3c(cc2C)OCCO3)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc2OCCOc2cc1C)CC
• InChI: InChI=1S/C20H29N3O4/c1-5-23(6-2)20(25)16-10-14(12-22(16)4)21-19(24)15-11-18-17(9-13(15)3)26-7-8-27-18/h9,11,14,16H,5-8,10,12H2,1-4H3,(H,21,24)/t14-,16+/m1/s1
• InChIKey: FGDBDIBILTYSPU-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-amido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-methyl-4-{[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36003515
• LogD (pH = 7.4): 0.957504
• Log P: 1.0849276
• Molar Refractivity: 103.5601 cm^3
• Polarizability: 39.679237 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.7
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5