1-cyclopropanecarbonyl-4-[(1-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase ID: 794688
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)C2CC2)CC(CN(Cc2cc3c(n(cc3)C)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C19H25N3O2/c1-20-7-6-16-10-14(2-5-18(16)20)11-21-8-9-22(13-17(23)12-21)19(24)15-3-4-15/h2,5-7,10,15,17,23H,3-4,8-9,11-13H2,1H3
• InChIKey: KJIKKXIEJFZSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-4-[(1-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-cyclopropanecarbonyl-4-[(1-methylindol-5-yl)methyl]-1,4-diazepan-6-ol
• Synonyms: 1-(cyclopropylcarbonyl)-4-[(1-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67843914
• LogD (pH = 7.4): 1.0137514
• Log P: 1.4605558
• Molar Refractivity: 94.2669 cm^3
• Polarizability: 37.606567 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.66
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3