1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepane

• ChemBase ID: 573034
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C19H27N3OS/c1-13(2)17-12-22(8-3-7-21(17)11-14-4-5-14)19(23)16-10-18-15(20-16)6-9-24-18/h6,9-10,13-14,17,20H,3-5,7-8,11-12H2,1-2H3
• InChIKey: MYZDQSTXVJBTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19725391
• LogD (pH = 7.4): 1.1404247
• Log P: 2.7020178
• Molar Refractivity: 99.0556 cm^3
• Polarizability: 39.184906 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.69
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4