methyl (2S,4R)-1-methyl-4-(2,3,4,9-tetrahydro-1H-carbazole-7-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 576258
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: [nH]1c2c(c3c1cc(C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC)cc3)CCCC2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-23-11-13(10-18(23)20(25)26-2)21-19(24)12-7-8-15-14-5-3-4-6-16(14)22-17(15)9-12/h7-9,13,18,22H,3-6,10-11H2,1-2H3,(H,21,24)/t13-,18+/m1/s1
• InChIKey: MWWXSVNNOLMBCR-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-(2,3,4,9-tetrahydro-1H-carbazole-7-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-(6,7,8,9-tetrahydro-5H-carbazole-2-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-[(2,3,4,9-tetrahydro-1H-carbazol-7-ylcarbonyl)amino]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6837785
• LogD (pH = 7.4): 2.1543808
• Log P: 2.165352
• Molar Refractivity: 99.818 cm^3
• Polarizability: 39.296032 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.34
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4