methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 611014
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc3c(c([nH]c3cc2)C)C)C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccnc2c1cccc2)NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C27H28N4O3/c1-16-17(2)29-24-9-8-18(12-22(16)24)26(32)30-20-13-25(27(33)34-3)31(15-20)14-19-10-11-28-23-7-5-4-6-21(19)23/h4-12,20,25,29H,13-15H2,1-3H3,(H,30,32)/t20-,25-/m0/s1
• InChIKey: XWMJKRBYUOXDKR-CPJSRVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-{[(2,3-dimethyl-1H-indol-5-yl)carbonyl]amino}-1-(4-quinolinylmethyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8337333
• LogD (pH = 7.4): 3.5221157
• Log P: 3.5441146
• Molar Refractivity: 131.0291 cm^3
• Polarizability: 52.57667 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.99
• LOG S: -5.98
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5