2-methyl-N-(pyridin-2-ylmethyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]aniline

• ChemBase ID: 522784
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(N1[C@H](CN2CCCC2)CCC1)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C23H30N4O/c1-18-21(10-6-11-22(18)25-16-19-8-2-3-12-24-19)23(28)27-15-7-9-20(27)17-26-13-4-5-14-26/h2-3,6,8,10-12,20,25H,4-5,7,9,13-17H2,1H3/t20-/m0/s1
• InChIKey: UJHWYJNCQHVKGU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(pyridin-2-ylmethyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]aniline
• IUPAC Traditional name: 2-methyl-N-(pyridin-2-ylmethyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]aniline
• Synonyms: (2-methyl-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)(pyridin-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.738075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48117763
• LogD (pH = 7.4): 1.127355
• Log P: 2.7357168
• Molar Refractivity: 114.8696 cm^3
• Polarizability: 43.248577 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -2.89
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6