methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase ID: 862977
• Molecular Formular: C30H38N4O3
• Molecular Mass: 502.64772
• Monoisotopic Mass: 502.2943911
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc3c(c([nH]c3cc2)C)C)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C30H38N4O3/c1-20-21(2)31-27-10-9-23(17-26(20)27)29(35)32-24-18-28(30(36)37-3)34(19-24)25-12-15-33(16-13-25)14-11-22-7-5-4-6-8-22/h4-10,17,24-25,28,31H,11-16,18-19H2,1-3H3,(H,32,35)/t24-,28-/m0/s1
• InChIKey: VZECITGRLAAWHI-CUBQBAPOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24199678
• LogD (pH = 7.4): 1.7290268
• Log P: 3.7019274
• Molar Refractivity: 147.3139 cm^3
• Polarizability: 57.723274 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.25
• LOG S: -6.08
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 7