5-cyclopropanecarbonyl-1'-[(3-methyl-1H-indol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 344412
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1[nH]c3c(c1C)cccc3)CC2
• Canonical SMILES: Cc1c(CN2CCC3(CC2)N(CCc2c3nc[nH]2)C(=O)C2CC2)[nH]c2c1cccc2
• InChI: InChI=1S/C24H29N5O/c1-16-18-4-2-3-5-19(18)27-21(16)14-28-12-9-24(10-13-28)22-20(25-15-26-22)8-11-29(24)23(30)17-6-7-17/h2-5,15,17,27H,6-14H2,1H3,(H,25,26)
• InChIKey: BCMHHEBQPWADRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(3-methyl-1H-indol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(3-methyl-1H-indol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(3-methyl-1H-indol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86573976
• LogD (pH = 7.4): 1.1135564
• Log P: 2.127134
• Molar Refractivity: 118.1099 cm^3
• Polarizability: 46.356525 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.65
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3