methyl 4-({[(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(methylcarbamoyl)pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase ID: 348086
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H29N3O3/c1-25-23(28)22-13-20(26-14-16-7-9-17(10-8-16)24(29)30-2)15-27(22)21-11-18-5-3-4-6-19(18)12-21/h3-10,20-22,26H,11-15H2,1-2H3,(H,25,28)/t20-,22+/m1/s1
• InChIKey: MTJDLCFYAXJUHN-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(methylcarbamoyl)pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(methylcarbamoyl)pyrrolidin-3-yl]amino}methyl)benzoate
• Synonyms: methyl 4-[({(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(methylamino)carbonyl]-3-pyrrolidinyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.624878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6344603
• LogD (pH = 7.4): 1.1025375
• Log P: 2.721381
• Molar Refractivity: 116.8132 cm^3
• Polarizability: 45.401283 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.85
• LOG S: -3.54
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6