5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase ID: 678580
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C21H29N3O/c1-15(2)20-14-24(11-3-10-23(20)13-16-4-5-16)21(25)18-6-7-19-17(12-18)8-9-22-19/h6-9,12,15-16,20,22H,3-5,10-11,13-14H2,1-2H3
• InChIKey: XRPFKSOUPPZAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1H-indole
• Synonyms: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Log P: 3.361727
• Molar Refractivity: 102.2882 cm^3
• Polarizability: 40.569427 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.916235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.010016379
• LogD (pH = 7.4): 1.3136073

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -4.17
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1