2-(6-chloro-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 409777
• Molecular Formular: C25H28ClN5O
• Molecular Mass: 449.97572
• Monoisotopic Mass: 449.19823822
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC2N(CC1)CCC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCN3C(C1)CCC3)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H28ClN5O/c26-20-7-8-23-27-24(25(32)30-11-9-18-4-1-2-5-19(18)14-30)22(31(23)15-20)17-28-12-13-29-10-3-6-21(29)16-28/h1-2,4-5,7-8,15,21H,3,6,9-14,16-17H2
• InChIKey: PRURBYAPDBUODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(6-chloro-3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[6-chloro-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38075486
• LogD (pH = 7.4): 0.96022296
• Log P: 2.9858804
• Molar Refractivity: 128.8447 cm^3
• Polarizability: 48.710423 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -3.22
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 3