3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]quinoline

• ChemBase ID: 829368
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-16(2)21-15-25(11-5-10-24(21)14-17-8-9-17)22(26)19-12-18-6-3-4-7-20(18)23-13-19/h3-4,6-7,12-13,16-17,21H,5,8-11,14-15H2,1-2H3
• InChIKey: SJEZDQCYRVCLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07140032
• LogD (pH = 7.4): 1.453076
• Log P: 3.4206197
• Molar Refractivity: 105.123 cm^3
• Polarizability: 41.988327 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -4.79
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4