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

• ChemBase ID: 838134
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c2ccn(c2ccc1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cccc2c1ccn2C)C
• InChI: InChI=1S/C22H31N3O/c1-16(2)21-15-25(12-5-11-24(21)14-17-8-9-17)22(26)19-6-4-7-20-18(19)10-13-23(20)3/h4,6-7,10,13,16-17,21H,5,8-9,11-12,14-15H2,1-3H3
• InChIKey: MZFZCADNGWVWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17931442
• LogD (pH = 7.4): 1.3930923
• Log P: 3.5854032
• Molar Refractivity: 107.1849 cm^3
• Polarizability: 42.336906 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -4.61
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4